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1
Bethe, Hans Albrecht. Quantum mechanics of one- and two-electron atoms. Mineola, N.Y : Dover Publications, 2008.
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2
Greenspan, Donald. Classical computer studies of one-electron and two-electron atoms and ions. Arlington, Tex : University of Texas at Arlington, Dept. of Mathematics, Research Center for Advanced Study (RCAS), 1991.
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3
A, Boĭko V., dir. Spectroscopic constants of atoms and ions : Spectra of atoms with one or two electrons. Boca Raton : CRC Press, 1994.
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4
Bethe, Hans Albrecht. Quantum Mechanics of One- and Two-Electron Atoms. Springer, 2013.
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5
Bethe, Hans Albrecht. Quantum Mechanics of One- and Two-Electron Atoms. Springer, 2014.
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6
Bethe, Hans Albrecht. Quantum Mechanics of One- and Two-Electron Atoms. Dover Publications, Incorporated, 2013.
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7
Bethe, Hans Albrecht. Quantum Mechanics of One- and Two-Electron Atoms. Springer, 2014.
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8
Bethe, Hans Albrecht. Quantum Mechanics of One- and Two-Electron Atoms. Springer London, Limited, 2012.
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9
Close, Frank. 1. The fly in the cathedral. Oxford University Press, 2015. http://dx.doi.org/10.1093/actrade/9780198718635.003.0001.
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‘The fly in the cathedral’ charts the discovery of the nuclear atom and the start of modern atomic and nuclear physics. It began in 1895 with the discovery of X-rays by Wilhelm Roentgen and radioactivity by Henri Becquerel. In 1897, J.J. Thomson discovered the electron and realised they were common to all atoms, which implied that atoms have an internal structure. Negatively-charged electrons are bound to positively-charged entities within the atom, but what carries this positive charge and how is it distributed? It was Ernest Rutherford, in 1911, who announced his solution: all of an atom’s positive charge and most of its mass are contained in a compact nucleus at the centre.
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Levin, Frank S. Spin ½ and the Periodic Table. Oxford University Press, 2017. http://dx.doi.org/10.1093/oso/9780198808275.003.0011.
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Some major quantal developments are described in Chapter 10. The Stern-Gerlach experiment is encountered first, wherein a beam of silver atoms is deflected by a magnetic field, leading to a pair of traces on a detecting plate. Next is the proposal that electrons have a new attribute known as spin, used to explain the Stern-Gerlach result, thereby confirming the validity of this new attribute. To account for the structure of the periodic table, the central-field approximation is introduced. In it, electrons in an atom are treated like those in hydrogen, except that they have four not three quantum numbers, the fourth related to spin. The Pauli Exclusion Principle requires that no four can be the same for any electron in the atom, a feature that explains the occurrence of shells in the periodic table. The electronic structure of various atoms is stated, with silver being a giant spin ½ system.
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van Ruitenbeek, Jan M. Quasi-ballistic electron transport in atomic wires. Sous la direction de A. V. Narlikar et Y. Y. Fu. Oxford University Press, 2017. http://dx.doi.org/10.1093/oxfordhb/9780199533046.013.5.
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This article describes quasi-ballistic electron transport in atomic wires. It begins with a review of experiments on the conduction properties for single metal atoms. Nearly all the information on the properties of such nanocontacts should be extracted from the current and voltage only. Nevertheless, a wide range of techniques has been developed to obtain detailed information. The article proceeds by considering various experimental techniques for characterizing single-atom contacts, along with their application for the study of conducting chains of individual metal atoms and for metal–molecule–metal junctions. Using metallic point contacts and molecular junctions that are of atomic size, it demonstrates that the transport of electrons can be quasi-ballistic and the deviations from perfect transmission can be quantified and interpreted.
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Levin, Frank S. The Nuclear Atom. Oxford University Press, 2017. http://dx.doi.org/10.1093/oso/9780198808275.003.0006.
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Chapter 5 describes how the concept of quantization (discretization) was first applied to atoms. This was done in 1913 by Niels Bohr, using Ernest Rutherford’s paradigm-changing, solar-system model of atomic structure, wherein the positively charged nucleus occupies a tiny central space, much smaller than the known sizes of atoms. Bohr, postulating a quantized version of this model for hydrogen, was able to explain previously inexplicable experimental features of that atom. He did so via an ad hoc quantization procedure that discretized the single electron’s energy, its angular momentum, and the radii of the orbits it could be in around the nucleus, formulas forwhich are presented, along with a diagram displaying the quantized energies. Despite this success, Bohr’s model failed not only for helium, with its two electrons, but for all other neutral atoms. It left some physicists hopeful, ready for whatever the next step might be.
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van Houselt, Arie, et Harold J. W. Zandvliet. Self-organizing atom chains. Sous la direction de A. V. Narlikar et Y. Y. Fu. Oxford University Press, 2017. http://dx.doi.org/10.1093/oxfordhb/9780199533046.013.9.
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This article examines the intriguing physical properties of nanowires, with particular emphasis on self-organizing atom chains. It begins with an overview of the one-dimensional free electron model and some interesting phenomena of one-dimensional electron systems. It derives an expression for the 1D density of states, which exhibits a singularity at the bottom of the band and extends the free-electron model, taking into consideration a weak periodic potential that is induced by the lattice. It also describes the electrostatic interactions between the electrons and goes on to discuss two interesting features of 1D systems: the quantization of conductance and Peierls instability. Finally, the article presents the experimental results of a nearly ideal one-dimensional system, namely self-organizing platinum atom chains on a Ge(001) surface, focusing on their formation, quantum confinement between the Pt chains and the occurrence of a Peierls transition within the chains.
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Boyko, V. A., V. G. Palchikov et I. Yu Skobelev. Spectroscopic Constants of Atoms and Ions : Spectra of Atoms With One or Two Electrons. Begell House Publishers, 1994.
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Wolf, E. L. Atoms, Molecules, Crystals and Semiconductor Devices. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198769804.003.0005.
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Properties of matter and of electronic devices are described, starting with Bohr’s model of the hydrogen atom. Motion of electrons in a periodic potential is shown to allow energy ranges with free motion separated by energy ranges where no propagating states are possible. Metals and semiconductors are described via Schrodinger’s equation in terms of their structure and their electrical properties. Energy gaps and effective masses are described. The semiconductor pn junction is described as a circuit element and as a photovoltaic device. We now extend Schrodinger’s method to more familiar matter, in the form of atoms, molecules and semiconductors. The solar cell, that produces electrical energy from Sunlight, in fact requires a sophisticated understanding of the semiconductor PN junction.
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Levin, Frank S. The Hydrogen Atom and Its Colorful Photons. Oxford University Press, 2017. http://dx.doi.org/10.1093/oso/9780198808275.003.0010.
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The energies, kets and wave functions obtained from the Schrödinger equation for the hydrogen atom are examined in Chapter 9. Three quantum numbers are identified. The energies turn out to be the same as in the Bohr model, and an energy-level diagram appropriate to the quantum description is constructed. Graphs of the probability distributions are interpreted as the electron being in a “cloud” around the proton, rather than at a fixed position: the atom is fuzzy, not sharp-edged. The wavelengths of the five photons of the Balmer series are shown to be in the visible range. These photons are emitted when electrons transition from higher-excited states to the second lowest one, which means that electronic-type transitions underlie the presence of colors in our visible environment. The non-collapse of the atom, required by classical physics, is shown to arise from the structure of Schrödinger’s equation.
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Krishnan, Kannan M. Principles of Materials Characterization and Metrology. Oxford University Press, 2021. http://dx.doi.org/10.1093/oso/9780198830252.001.0001.
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Characterization enables a microscopic understanding of the fundamental properties of materials (Science) to predict their macroscopic behavior (Engineering). With this focus, the book presents a comprehensive discussion of the principles of materials characterization and metrology. Characterization techniques are introduced through elementary concepts of bonding, electronic structure of molecules and solids, and the arrangement of atoms in crystals. Then, the range of electrons, photons, ions, neutrons and scanning probes, used in characterization, including their generation and related beam-solid interactions that determine or limit their use, are presented. This is followed by ion-scattering methods, optics, optical diffraction, microscopy, and ellipsometry. Generalization of Fraunhofer diffraction to scattering by a three-dimensional arrangement of atoms in crystals, leads to X-ray, electron, and neutron diffraction methods, both from surfaces and the bulk. Discussion of transmission and analytical electron microscopy, including recent developments, is followed by chapters on scanning electron microscopy and scanning probe microscopies. It concludes with elaborate tables to provide a convenient and easily accessible way of summarizing the key points, features, and inter-relatedness of the different spectroscopy, diffraction, and imaging techniques presented throughout. The book uniquely combines a discussion of the physical principles and practical application of these characterization techniques to explain and illustrate the fundamental properties of a wide range of materials in a tool-based approach. Based on forty years of teaching and research, and including worked examples, test your knowledge questions, and exercises, the target readership of the book is wide, for it is expected to appeal to the teaching of undergraduate and graduate students, and to post-docs, in multiple disciplines of science, engineering, biology and art conservation, and to professionals in industry.
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Eland, John H. D., et Raimund Feifel. Molecules with four, five or seven atoms. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198788980.003.0005.
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Double photoionisation spectra of NH3, C2H2, HCHO, C2N2, PCl3, CH4, the methyl halides CH3F, CH3Cl, CH3I, the methylene halides CH2Cl2, CH2Br2, CH2I2, the carbon tetrahalides CF4, CCl4, CBr4, germanium tetrahalides GeCl4, GeBr4, and SF6 are presented with analysis to identify the electronic states of the doubly charged ions. The effects of indirect double ionisation pathways are discussed. There are relatively few important molecules with just four atoms, but most of the ones included here are present and sometimes abundant in planetary and astrophysical environments. The range of five-atom molecules includes methane and all its simple derivatives. Where possible closely related molecules are grouped together in this chapter, as much of the discussion of their electronic structure is the same for all members of a group. This chapter also includes SF6 as a closely related molecule, even though its atom count goes beyond those of some molecules in later chapters.
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Launay, Jean-Pierre, et Michel Verdaguer. Basic concepts. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198814597.003.0001.
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The electronic structure of molecules is described, starting from qualitative Molecular Orbital (MO) theory. After the case of simple atoms and molecules, one treats molecular solids and develops the relation between Molecular Orbital theory and band theory. In both cases, one shows that the electronic structure can influence the geometrical structure, through Jahn–Teller effects or Peierls distortion. The effect of interelectronic repulsion, the central problem of Quantum Chemistry, is put in perspective by a synthetic presentation of different approaches: Hartree–Fock Self-Consistent Field with treatment of electron correlation, Valence Bond models, and finally Density Functional Theory methods (DFT). The last section is devoted to quantum tunnelling and its dynamical aspects.
20
Levin, Frank S. Quantum Boxes, Stringed Instruments. Oxford University Press, 2017. http://dx.doi.org/10.1093/oso/9780198808275.003.0008.
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Chapter 7 illustrates the results obtained by applying the Schrödinger equation to a simple pedagogical quantum system, the particle in a one-dimensional box. The wave functions are seen to be sine waves; their wavelengths are evaluated and used to calculate the quantized energies via the de Broglie relation. An energy-level diagram of some of the energies is constructed; on it are illustrations of the corresponding wave functions and probability distributions. The wave functions are seen to be either symmetric or antisymmetric about the midpoint of the line representing the box, thereby providing a lead-in to the later exploration of certain symmetry properties of multi-electron atoms. It is next pointed out that the Schrödinger equation for this system is identical to Newton’s equation describing the vibrations of a stretched musical string. The different meaning of the two solutions is discussed, as is the concept and structure of linear superpositions of them.
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Pennycook, S. J., M. Varela, M. F. Chisholm, A. Y. Borisevich, A. R. Lupini, K. van Benthem, M. P. Oxley et al. Scanning transmission electron microscopy of nanostructures. Sous la direction de A. V. Narlikar et Y. Y. Fu. Oxford University Press, 2017. http://dx.doi.org/10.1093/oxfordhb/9780199533053.013.6.
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This article investigates nanostructures by means of scanning transmission electron microscopy. The electron microscope is uniquely suited to the study of individual nanostructures, allowing differentiation of different structures and properties that is difficult or impossible to do with techniques that provide a spatial average. The present generation of aberration correctors, which correct all aberrations up to third order, makes it possible to obtain sufficient sensitivity to image and spectroscopically analyze single atoms. This article begins with a brief overview of the correction of lens aberration in electron microscopy, followed by several examples of insights into nanomaterials and the atomic origins of their functionality. In particular, it considers semiconductor nanocrystals, semiconductor quantum wires, and nanocatalysts. It also discusses magnetism in gold and silver nanoclusters as well as charge ordering in manganites.
22
Parr, Robert G., et Yang Weitao. Density-Functional Theory of Atoms and Molecules. Oxford University Press, 1995. http://dx.doi.org/10.1093/oso/9780195092769.001.0001.
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This book is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and its derivatives, it provides an understanding of the concepts of electronegativity, hardness and softness, and chemical reactivity. Both the Hohenberg-Kohn-Sham and the Levy-Lieb derivations of the basic theorems are presented, and extensive references to the literature are included. Two introductory chapters and several appendices provide all the background material necessary beyond a knowledge of elementary quantum theory. The book is intended for physicists, chemists, and advanced students in chemistry.
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Boudreau, Joseph F., et Eric S. Swanson. Quantum mechanics II–many body systems. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198708636.003.0023.
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Chapter 23 develops formalism relevant to atomic and molecular electronic structure. A review of the product Ansatz, the Slater determinant, and atomic configurations is followed by applications to small atoms. Then the self-consistent Hartree-Fock method is introduced and applied to larger atoms. Molecular structure is addressed by introducing an adiabatic separation of scales and the construction of molecular orbitals. The use of specialized bases for molecular computations is also discussed. Density functional theory and its application to complicated molecules is introduced and the local density approximation and the Kohn-Sham procedure for solving the functional equations are explained. Techniques for moving beyond the local density approximation are briefly reviewed.
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Woodyard, Jack R. Calculation of Promotion Energies and Atomic Sizes for Atoms With Two Valence "S" Electrons : Supplement to Engel-Brewer Theory for Alloy Design. U S Geological Survey, 1993.
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25
Henriksen, Niels Engholm, et Flemming Yssing Hansen. Potential Energy Surfaces. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198805014.003.0003.
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This chapter discusses potential energy surfaces, that is, the electronic energy as a function of the internuclear coordinates as obtained from the electronic Schrödinger equation. It focuses on the general topology of such energy surfaces for unimolecular and bimolecular reactions. To that end, concepts like saddle point, barrier height, minimum-energy path, and early and late barriers are discussed. It concludes with a discussion of approximate analytical solutions to the electronic Schrödinger equation, in particular, the interaction of three hydrogen atoms expressed in terms of Coulomb and exchange integrals, as described by the so-called London equation. From this equation it is concluded that the total electronic energy is not equal to the sum of H–H pair energies. Finally, a semi-empirical extension of the London equation—the LEPS method—allows for a simple but somewhat crude construction of potential energy surfaces.
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Binh, Vu Thien. Electron cold sources : Nanotechnology contribution to field emitters. Sous la direction de A. V. Narlikar et Y. Y. Fu. Oxford University Press, 2017. http://dx.doi.org/10.1093/oxfordhb/9780199533060.013.21.
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This article reviews recent advances in field emission cathodes and their applications, focusing on a number of possibilities emerging from the field of nanotechnology. It begins with an overview of the driving forces for the evolution of cold cathodes, laying emphasis on their fundamental characteristics and industrial applications as well as the bottlenecks of metallic field emitters. It then considers single-atom emitters, followed by different examples where the advent of nanotechnology has contributed towards improving new cold cathodes. It also discusses the Fresnel projection microscope and the microgun, a route to the microcolumn approach which is associated with the nanotip; a host of material issues for field emitters, taking into account carbon nanocompounds; carbon-nanotube field emitters; and carbon-nanopearl field emitters. The article concludes with an evaluation of the applications and uses of carbon nanocompounds, carbon nanotubes and carbon nanopearls as cold cathodes.
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Eland, John, et Raimund Feifel. Double Photoionisation Spectra of Molecules. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198788980.001.0001.
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This book contains spectra of the doubly charged positive ions (dications) of some 75 molecules, including the major constituents of terrestrial and planetary atmospheres and prototypes of major chemical groups. It is intended to be a new resource for research in all areas of molecular spectroscopy involving high energy environments, both terrestrial and extra-terrestrial. All the spectra have been produced by photoionisation using laboratory lamps or synchrotron radiation and have been measured using the magnetic bottle time-of-flight technique by coincidence detection of correlated electron pairs. Full references to published work on the same species are given, though for several molecules these are the first published spectra. Double ionisation energies are listed and discussed in relation to the molecular electronic structure of the molecules. A full introduction to the field of molecular double ionisation is included and the mechanisms by which double photoionisation can occur are examined in detail. A preliminary chapter covers double photoionisation of an atom in order to explain the basic principles of the technique, then five chapters present spectra of molecules of increasing size. A seventh chapter on the new fields of core–core and core–valence double ionisations, with selected examples, completes the main body of the book. Appendices explain the detailed mechanisms of double photoionisation, the calibration of the electron spectrometers, and give a brief summary of the methods by which double ionisation energies are calculated theoretically.
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Andriotis, A. N., R. M. Sheetz, E. Richter et M. Menon. Structural, electronic, magnetic, and transport properties of carbon-fullerene-based polymers. Sous la direction de A. V. Narlikar et Y. Y. Fu. Oxford University Press, 2017. http://dx.doi.org/10.1093/oxfordhb/9780199533053.013.21.
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This article discusses the structural, electronic, magnetic, and transport properties of carbon-fullerene-based polymers. In particular, it examines the defect-induced ferromagnetism of the C60-based polymers and its analog in the case of non-traditional inorganic materials. It first reviews the computational methods currently used in the literature, highlighting the pros and cons of each one of them. It then considers the defects associated with the ferromagnetism of the C60-based polymers, namely carbon vacancies, the 2 + 2 cycloaddition bonds and impurity atoms, and their effect on the electronic structure. It also evaluates the effect of codoping and goes on to describe the electronic, magnetic and transport properties of the rhombohedral C60-polymer. Finally, it looks at the origin of magnetic coupling among the magnetic moments in the rhombohedral C60-polymer and provides further evidence for the analogy between the magnetism of the rhombohedral C60-polymer and zinc oxide.
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Zangwill, Andrew. A Mind Over Matter. Oxford University Press, 2021. http://dx.doi.org/10.1093/oso/9780198869108.001.0001.
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Philip W. Anderson (1923–2020) is widely regarded as one of the most accomplished and influential physicists of the second half of the twentieth century. Educated at Harvard, he served during World War II as a radar engineer, and began a thirty-five year career at Bell Laboratories in 1949. He was soon recognized as one of the pre-eminent theoretical physicists in the world, specializing in understanding the collective behavior of the vast number of atoms and electrons in a sample of solid matter. He won a one-third share of the 1977 Nobel Prize for Physics for his discovery of a phenomenon common to all waves in disordered matter called Anderson localization and the development of the Anderson impurity model to study magnetism. At Cambridge and Princeton Universities, Anderson led the way in transforming solid-state physics into the deep, subtle, and coherent discipline known today as condensed matter physics. He developed the concepts of broken symmetry and emergence and championed the concept of complexity as an organizing principle to attack difficult problems inside and outside physics. In 1971, Anderson was the first scientist to challenge the claim of high-energy particle physicists that their work was the most deserving of federal funding. Later, he testified before Congress opposing the Superconducting Super Collider particle accelerator. Anderson was a dominant figure in his field for almost fifty years. At an age when most scientists think about retirement, he made a brilliant contribution to many-electron theory and applied it to a novel class of high-temperature superconductors.
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Zhou, S. Y., et A. Lanzara. The electronic structure of epitaxial graphene—A view from angle-resolved photoemission spectroscopy. Sous la direction de A. V. Narlikar et Y. Y. Fu. Oxford University Press, 2017. http://dx.doi.org/10.1093/oxfordhb/9780199533046.013.14.
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This article analyzes the electronic structure of epitaxial graphene using angle-resolved photoemission spectroscopy (ARPES). It first describes how the carbon atoms in graphene are arranged before discussing the growth and characterization of graphene samples. It then considers the electronic structure of epitaxial graphene, along with the gap opening in single-layer epitaxial graphene. It also examines possible mechanisms for the gap opening in graphene, including quantum confinement, mixing of the states between the Brillouin zone corner K points induced by scattering, and hybridization of the valence and conduction bands caused by symmetry breaking in carbon sublattices. Clear deviations from the conical dispersions are observed near the Diracpoint energy, which can be interpreted as a gap opening attributed to graphene–substrate interaction. Graphene–substrate interaction is thus a promising route for engineering the bandgap in graphene.
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Levin, Frank S. The Quantum Hypothesis. Oxford University Press, 2017. http://dx.doi.org/10.1093/oso/9780198808275.003.0005.
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Although 1900 ended with the classical physics of Newton and Maxwell reigning supreme, that reign did not last long, and Chapter 4 shows why. The first crack in this edifice was the failure to detect the presence of the ether, the medium that supposedly carried electromagnetic waves. Next was Thomson’s discovery of the electron, proving that atoms, believed to have been indestructible, were not: they had a structure. Yet another new development, the discovery of radioactivity, also could not be explained by classical physics. Nor could it explain the experimental data from blackbody radiation measurements, yet Planck’s peculiar formula involving his quantum hypothesis, did so perfectly. It introduced a new fundamental constant, named for him. And while his quantum hypothesis did not gain any traction for five years, in 1905 Einstein used it to explain the photoelectric effect, which classical electrodynamics had been unable to do.
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Deruelle, Nathalie, et Jean-Philippe Uzan. Radiation by a charge. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198786399.003.0036.
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This chapter takes a look at the energy radiated by a single charge. After deriving the Larmor formulas, it studies the paradigmatic cases of the radiation of a linearly accelerated charge. Next, it turns to the synchrotron radiation of a charge in circular motion. Finally, the chapter considers the radiation of a charge accelerated by an electromagnetic wave—Thomson scattering, which is when the energy is radiated to infinity. In addition, the chapter also reveals that the hydrogen atom as described by the Rutherford model of an electron orbiting a proton is highly unstable in Maxwell theory.
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Mohan, Man, Anil Kumar Maini et Aranya B. Bhattacherjee. Advances in Laser Physics and Technology. Sous la direction de Anil K. Razdan. Foundation Books, 2014. http://dx.doi.org/10.1017/9789385386084.
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Lasers are created to study the timescale of electron motion in atoms and molecules. They also have wide applications in areas like solid state, plasma physics, nanoscience and defence technology. This book helps readers to master the large variety of physical phenomena and technological aspects involved in laser technology. Besides explaining the physical principles and common techniques of laser science and technology, it also elaborates on topics like High-harmonic Generation (HHG) and strong-field Non-sequential Double Ionization (NSDI), effects of a low energy atto-second pulse, laser spectroscopy, laser cooling and trapping, quantum optics and laser applications. Many important concepts covered include a new test system design of comprehensive characterization of non-imaging laser IR guided missiles, advanced laser and opto-electronics technologies for Low Intensity Conflict (LIC) applications and development of highly advanced laser cavity and resonator for high power chemical oxygen iodine laser at the Laser Science and Technology Centre (LASTEC).
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Wacks, Raymond. 1. Privacy in peril. Oxford University Press, 2015. http://dx.doi.org/10.1093/actrade/9780198725947.003.0001.
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Electronic and aerial surveillance, biometrics, closed circuit TV (CCTV), identity cards, radio frequency identification (RFID) codes, online security, encryption, the Google ‘right to be forgotten’ controversy, interception of email, the monitoring of employees, DNA, cloning, stem cell research, the ‘war on terror’—to mention only a few—all raise fundamental questions about privacy. Reports of the fragility of ‘privacy’ have, of course, been sounded for at least a century. In respect of the future of ‘privacy‘, there can be little doubt that the questions are changing before our eyes. And if, in the flat-footed domain of atoms, we have achieved only limited success in protecting individuals’ privacy, how much better the prospects in our binary universe? An account of some of the major forms of intrusion is provided, and controls over their use proposed.
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Succi, Sauro. QLB for Quantum Many-Body and Quantum Field Theory. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780199592357.003.0033.
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Chapter 32 expounded the basic theory of quantum LB for the case of relativistic and non-relativistic wavefunctions, namely single-particle quantum mechanics. This chapter goes on to cover extensions of the quantum LB formalism to the overly challenging arena of quantum many-body problems and quantum field theory, along with an appraisal of prospective quantum computing implementations. Solving the single particle Schrodinger, or Dirac, equation in three dimensions is a computationally demanding task. This task, however, pales in front of the ordeal of solving the Schrodinger equation for the quantum many-body problem, namely a collection of many quantum particles, typically nuclei and electrons in a given atom or molecule.
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Bernstein, Elliot R., dir. Chemical Reactions in Clusters. Oxford University Press, 1996. http://dx.doi.org/10.1093/oso/9780195090048.001.0001.
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This book covers important new developments of the last five years in the area of cluster chemistry, presenting an excellent view of the successes and shortcomings of both current state-of-the-art theory and experiment. Each chapter, contributed by a leading expert, places heavy emphasis on theory without which the detailed analysis of the spectroscopic and kinetic results would be compromised. The cluster reactions reviewed in this work include electron and proton transfer reactions, hot atom reactions, vibrational predissociation, radical reactions, and ionic reactions. Some of the theories applied throughout the text are product state distribution determinations, state-to-state dynamical information, and access to the transition stage of the reaction. The discussions serve as a benchmark of how far the field has come since the mid 1980's and will be a good update for students and researchers interested in this area of physical chemistry.
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Autschbach, Jochen. Quantum Theory for Chemical Applications. Oxford University Press, 2020. http://dx.doi.org/10.1093/oso/9780190920807.001.0001.
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‘Quantum Theory for Chemical Applications (QTCA): From basic concepts to advanced topics’ is an introduction to quantum theory for students and practicing researchers in chemistry, chemical engineering, or materials chemistry. The text is self-contained such that only knowledge of high school physics, college introductory calculus, and college general chemistry is required, and it features many worked-out exercises. QTCA places special emphasis on the orbital models that are central to chemical applications of quantum theory. QTCA treats the important basic topics that a quantum theory text for chemistry must cover, and less-often treated models, such as the postulates of quantum theory and the mathematical background, the particle in a box, in a cylinder, and in a sphere, the harmonic oscillator and molecular vibrations, atomic and molecular orbitals, electron correlation, perturbation theory, and the basic aspects of various spectroscopies. Additional basic and advanced topics advanced topics that are covered in QTCA are band structure theory, relativistic quantum theory and its relevance to chemistry, the interactions of atoms and molecules with electromagnetic fields, and response theory. Finally, while it is not primarily a guide to computational chemistry, QTCA provides a solid theoretical background for many of the quantum chemistry methods used in contemporary research and in undergraduate computational chemistry laboratory courses. The text includes several appendices with important mathematical background, such as linear algebra and point group symmetry.
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Li, Wai-Kee, Hung Kay Lee, Dennis Kee Pui Ng, Yu-San Cheung, Kendrew Kin Wah Mak et Thomas Chung Wai Mak. Problems in Structural Inorganic Chemistry. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198823902.001.0001.
Texte intégralRésumé :
The First Edition of this book, which appeared in 2013, serves as a problem text for Part I (Fundamentals of Chemical Bonding) and Part II (Symmetry in Chemistry) of the book Advanced Structural Inorganic Chemistry published by Oxford University Press in 2008. A Chinese edition was published by Peking University Press in August in the same year. Since then the authors have received much feedback from users and reviewers, which prompted them to prepare a Second Edition for students ranging from freshmen to senior undergraduates who aspire to attend graduate school after finishing their first degree in Chemistry. Four new chapters are added to this expanded Second Edition, which now contains over 400 problems and their solutions. The topics covered in 13 chapters follow the sequence: electronic states and configurations of atoms and molecules, introductory quantum chemistry, atomic orbitals, hybrid orbitals, molecular symmetry, molecular geometry and bonding, crystal field theory, molecular orbital theory, vibrational spectroscopy, crystal structure, transition metal chemistry, metal clusters: bonding and reactivity, and bioinorganic chemistry. The problems collected in this volume originate from examination papers and take-home assignments that have been part of the teaching program conducted by senior authors at The Chinese University of Hong Kong over nearly a half-century. Whenever appropriate, source references in the chemical literature are given for readers who wish to delve deeper into the subject. Eight Appendices and a Bibliography listing 157 reference books are provided to students and teachers who wish to look up comprehensive presentations of specific topics.
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Levin, Frank S. Surfing the Quantum World. Oxford University Press, 2017. http://dx.doi.org/10.1093/oso/9780198808275.001.0001.
Texte intégralRésumé :
Surfing the Quantum World bridges the gap between in-depth textbooks and typical popular science books on quantum ideas and phenomena. Among its significant features is the description of a host of mind-bending phenomena, such as a quantum object being in two places at once or a certain minus sign being the most consequential in the universe. Much of its first part is historical, starting with the ancient Greeks and their concepts of light, and ending with the creation of quantum mechanics. The second part begins by applying quantum mechanics and its probability nature to a pedagogical system, the one-dimensional box, an analog of which is a musical-instrument string. This is followed by a gentle introduction to the fundamental principles of quantum theory, whose core concepts and symbolic representations are the foundation for most of the subsequent chapters. For instance, it is shown how quantum theory explains the properties of the hydrogen atom and, via quantum spin and Pauli’s Exclusion Principle, how it accounts for the structure of the periodic table. White dwarf and neutron stars are seen to be gigantic quantum objects, while the maximum height of mountains is shown to have a quantum basis. Among the many other topics considered are a variety of interference phenomena, those that display the wave properties of particles like electrons and photons, and even of large molecules. The book concludes with a wide-ranging discussion of interpretational and philosophic issues, introduced in Chapters 14 by entanglement and 15 by Schrödinger’s cat.
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Raymer, Michael. Quantum Physics. Oxford University Press, 2017. http://dx.doi.org/10.1093/wentk/9780190250720.001.0001.
Texte intégralRésumé :
Around 1900, physicists started to discover particles like electrons, protons, and neutrons, and with these discoveries they believed they could predict the internal behavior of the atom. However, once their predictions were compared to the results of experiments in the real world, it became clear that the principles of classical physics and mechanics were far from capable of explaining phenomena on the atomic scale. With this realization came the advent of quantum physics, one of the most important intellectual movements in human history. Today, quantum physics is everywhere: it explains how our computers work, how radios transmit sound, and allows scientists to predict accurately the behavior of nearly every particle in nature. Its application led to the recent discovery of the Higgs Boson, and continues to be fundamental in the investigation of the broadest and most expansive questions related to our world and the universe. However, while the field and principles of quantum physics are known to have nearly limitless applications, the reasons why this is the case are far less understood. In “Quantum Physics: What Everyone Needs to Know,” Michael Raymer distills the basic principles of such an abstract field, and addresses the many ways quantum physics is a key factor in today’s scientific climate and beyond. The book tackles questions as broad as the definition of a quantum state and as specific and timely as why the British government plans to spend 270 million GBP on quantum technology research in the next five years. Raymer’s list of topics is diverse, and showcases the sheer range of questions and ideas in which quantum physics is involved. From applications like data encryption and micro-circuitry to principles and concepts like Absolute Zero and Heisenberg’s Uncertainty principle, “Quantum Physics: What Everyone Needs to Know” is wide-reaching introduction to a nearly ubiquitous scientific topic.