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Author: Grafiati

Published: 7 September 2023

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1

W, Field Robert, ed. Perturbations in the spectra of diatomic molecules. Orlando: Academic Press, 1986.

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2

W, Field Robert, ed. Perturbations in the spectra of diatomic molecules. Orlando: Academic Press, 1986.

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3

W, Field Robert, and Lefebvre-Brion Hélène, eds. The spectra and dynamics of diatomic molecules. Amsterdam: Elsevier Academic Press, 2004.

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4

Filippi, Claudia. Multiconfiguration wavefunctions for quantum Monte Carlo calculations of first-row diatomic molecules. Ithaca, N.Y: Cornell Theory Center, Cornell University, 1996.

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5

Quantum chemistry. 6th ed. Upper Saddle River, N.J: Prentice Hall, 2008.

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6

N, Levine Ira. Quantum chemistry. 5th ed. Upper Saddle River, N.J: Prentice Hall, 2000.

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7

Quantum chemistry. 4th ed. Englewood Cliffs, N.J: Prentice Hall, 1991.

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8

Eland, John H. D., and Raimund Feifel. Diatomic molecules. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198788980.003.0003.

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Double ionisation of most of the experimentally accessible diatomic molecules has been studied previously by several techniques, including Auger spectroscopy, double electron transfer, kinetic energy release, and high-level theory. New double photoionisation spectra of HBr, HI, N2, CO, NO, O2, Br2, ICl, and I2 are presented here with analysis to identify the electronic states of the doubly charged ions. A simple empirical model is introduced to estimate double ionisation energies on the basis of orbital energies. For CO, NO, and O2, an indirect double ionisation mechanism is found, involving dissociation of a singly charged molecular ion followed by atomic autoionisation of one fragment. Energies of the dication states are listed with distinction between adiabatic and vertical values.

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9

Carrington, Alan, and John M. Brown. Rotational Spectroscopy of Diatomic Molecules. Cambridge University Press, 2003.

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10

Carrington, Alan, and John M. Brown. Rotational Spectroscopy of Diatomic Molecules. Cambridge University Press, 2010.

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11

Saykally, Richard, Alan Carrington, Ahmed Zewail, John M. Brown, and David King. Rotational Spectroscopy of Diatomic Molecules. Cambridge University Press, 2004.

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12

Carrington, Alan, and John M. Brown. Rotational Spectroscopy of Diatomic Molecules. Cambridge University Press, 2003.

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13

Carrington, Alan, and John M. Brown. Rotational Spectroscopy of Diatomic Molecules. Cambridge University Press, 2003.

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14

Carrington, Alan, and John M. Brown. Rotational Spectroscopy of Diatomic Molecules (Cambridge Molecular Science). Cambridge University Press, 2003.

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15

Herman, F. Computational Methods for Large Molecules and Localized States in Solids. Springer, 2012.

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16

Lefebvre-Brion, Helene, and Robert W. Field. Spectra and Dynamics of Diatomic Molecules: Revised and Enlarged Edition. Elsevier Science & Technology Books, 2004.

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17

Lefebvre-Brion, Helene, and Robert W. Field. Spectra and Dynamics of Diatomic Molecules: Revised and Enlarged Edition. Elsevier Science & Technology Books, 2004.

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18

Yarman, Tolga. Quantum Mechanical Framework Behind the End Results of the General Theory of Relativity: Matter Is Built on a Universal Matter Architecture. Nova Science Publishers, Incorporated, 2011.

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19

Lefebvre-Brion, Helene, and Robert W. Field. The Spectra and Dynamics of Diatomic Molecules: Revised and Enlarged Edition. 2nd ed. Academic Press, 2004.

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20

Lefebvre-Brion, Helene, and Robert W. Field. The Spectra and Dynamics of Diatomic Molecules: Revised and Enlarged Edition. 2nd ed. Academic Press, 2004.

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21

Lefebvre-Brion, Helene, and Robert W. Field. The Spectra and Dynamics of Diatomic Molecules: Revised and Enlarged Edition. Academic Press, 2004.

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22

Eland, John H. D., and Raimund Feifel. Triatomic molecules. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198788980.003.0004.

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Double ionisation of the triatomic molecules presented in this chapter shows an added degree of complexity. Besides potentially having many more electrons, they have three vibrational degrees of freedom (three normal modes) instead of the single one in a diatomic molecule. For asymmetric and bent triatomic molecules multiple modes can be excited, so the spectral bands may be congested in all forms of electronic spectra, including double ionisation. Double photoionisation spectra of H2O, H2S, HCN, CO2, N2O, OCS, CS2, BrCN, ICN, HgCl2, NO2, and SO2 are presented with analysis to identify the electronic states of the doubly charged ions. The order of the molecules in this chapter is set first by the number of valence electrons, then by the molecular weight.

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23

Billing, Gert D., ed. The Quantum Classical Theory. Oxford University Press, 2003. http://dx.doi.org/10.1093/oso/9780195146196.001.0001.

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Over a period of fifty years, the quantum-classical or semi-classical theories have been among the most popular for calculations of rates and cross sections for many dynamical processes: energy transfer, chemical reactions, photodissociation, surface dynamics, reactions in clusters and solutions, etc. These processes are important in the simulation of kinetics of processes in plasma chemistry, chemical reactors, chemical or gas lasers, atmospheric and interstellar chemistry, as well as various industrial processes. This book gives an overview of quantum-classical methods that are currently used for a theoretical description of these molecular processes. It gives the theoretical background for the derivation of the theories from first principles. Enough details are provided to allow numerical implementation of the methods. The book gives the necessary background for understanding the approximations behind the methods and the working schemes for treating energy transfer processes from diatomic to polyatomic molecules, reactions at surfaces, non-adiabatic processes, and chemical reactions.

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24

Herman, F. Computational Methods for Large Molecules and Localized States in Solids: Proceedings of a Symposium, Held May 15-17, 1972, at the IBM Research Laboratory, San Jose, California. Springer London, Limited, 2012.

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25

Excited States in Quantum Chemistry: Theoretical and Experimental Aspects of the Electronic Structure and Properties of the Excited States in Atoms, Molecules and Solids. Springer, 2011.

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26

Beck, D. R., and Cleanthes A. Nicolaides. Excited States in Quantum Chemistry: Theoretical and Experimental Aspects of the Electronic Structure and Properties of the Excited States in Atoms, Molecules and Solids. Springer, 2012.

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27

Nicolaides, Cleanthes A. Excited States in Quantum Chemistry: Theoretical and Experimental Aspects of the Electronic Structure and Properties of the Excited States in Atoms, Molecules and Solids. Springer, 2011.

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28

Oppermann, Malte. Resolving Strong Field Dynamics in Cation States of CO_2 Via Optimised Molecular Alignment. Springer London, Limited, 2014.

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29

Oppermann, Malte. Resolving Strong Field Dynamics in Cation States of CO_2 via Optimised Molecular Alignment. Springer, 2016.

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30

Resolving Strong Field Dynamics in Cation States of CO_2 via Optimised Molecular Alignment. Springer, 2014.

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31

Henriksen, Niels Engholm, and Flemming Yssing Hansen. From Microscopic to Macroscopic Descriptions. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198805014.003.0002.

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This chapter discusses bimolecular reactions from both a microscopic and macroscopic point of view. The outcome of an isolated reactive scattering event can be specified in terms of an intrinsic fundamental quantity, the reaction cross-section that can be measured in a molecular beam experiment. It depends on the quantum states of the molecules as well as the relative velocity of reactants and products. The relation between the cross-section and the macroscopic rate constant is derived. The rate constant is a weighted average of the product between the relative speed of the reactants and the reaction cross-section. The chapter concludes with the special case of thermal equilibrium, where the velocity distributions for the molecules are the Maxwell–Boltzmann distribution. The expression for the rate constant at temperature T is reduced to a one-dimensional integral over the relative speed of the reactants.

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32

Bensimon, David, Vincent Croquette, Jean-François Allemand, Xavier Michalet, and Terence Strick. Single-Molecule Studies of Nucleic Acids and Their Proteins. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198530923.001.0001.

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This book presents a comprehensive overview of the foundations of single-molecule studies, based on manipulation of the molecules and observation of these with fluorescent probes. It first discusses the forces present at the single-molecule scale, the methods to manipulate them, and their pros and cons. It goes on to present an introduction to single-molecule fluorescent studies based on a quantum description of absorption and emission of radiation due to Einstein. Various considerations in the study of single molecules are introduced (including signal to noise, non-radiative decay, triplet states, etc.) and some novel super-resolution methods are sketched. The elastic and dynamic properties of polymers, their relation to experiments on DNA and RNA, and the structural transitions observed in those molecules upon stretching, twisting, and unzipping are presented. The use of these single-molecule approaches for the investigation of DNA–protein interactions is highlighted via the study of DNA and RNA polymerases, helicases, and topoisomerases. Beyond the confirmation of expected mechanisms (e.g., the relaxation of DNA torsion by topoisomerases in quantized steps) and the discovery of unexpected ones (e.g., strand-switching by helicases, DNA scrunching by RNA polymerases, and chiral discrimination by bacterial topoII), these approaches have also fostered novel (third generation) sequencing technologies.

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33

Li, Wai-Kee, Hung Kay Lee, Dennis Kee Pui Ng, Yu-San Cheung, Kendrew Kin Wah Mak, and Thomas Chung Wai Mak. Problems in Structural Inorganic Chemistry. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198823902.001.0001.

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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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