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Published: 6 September 2023

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1

Antony, Nechvatal, ed. Pictorial orbital theory. London: Pitman, 1985.

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2

Tedder, John M. Pictorial orbital theory. London: Pitman, 1985.

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3

J, Hehre Warren, ed. Ab initio molecular orbital theory. New York: Wiley, 1986.

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4

Albright, Thomas A. Problems in molecular orbital theory. New York: Oxford University Press, 1992.

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5

Udagawa, Taro. Multi-component molecular orbital theory. New York: Nova Science Publishers, 2009.

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6

Udagawa, Taro. Multi-component molecular orbital theory. Hauppauge, N.Y: Nova Science Publishers, 2008.

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7

Dias, Jerry Ray. Molecular Orbital Calculations Using Chemical Graph Theory. Berlin, Heidelberg: Springer Berlin Heidelberg, 1993. http://dx.doi.org/10.1007/978-3-642-77894-0.

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8

Dias, Jerry Ray. Molecular orbital calculations using chemical graph theory. Berlin: Springer-Verlag, 1993.

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9

Orbital interaction theory of organic chemistry. New York: Wiley, 1994.

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10

Orbital interaction theory of organic chemistry. 2nd ed. New York: Wiley-Interscience, 2001.

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11

Leeuwen, P. W. N. M. van, Morokuma K. 1934-, and Lenthe Joop H. van, eds. Theoretical aspects of homogeneous catalysis: Applications of ab initio molecular orbital theory. Dordrecht: Kluwer Academic, 1995.

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12

Mulliken, Robert S. Life of a Scientist: An Autobiographical Account of the Development of Molecular Orbital Theory. Berlin, Heidelberg: Springer Berlin Heidelberg, 1989.

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13

Mulliken, Robert Sanderson. Life of a scientist: An autobiogrphical account of the development of molecular orbital theory with an introductory memoir by Friedrich Hund. Berlin: Springer-Verlag, 1989.

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14

Center, Langley Research, ed. Finite-perturbation intermediate-neglect-of-differential-overlap molecular orbital calculations of nuclear magnetic resonance spin-spin coupling constants for polycyclic aromatic hydrocarbons and aromatic nitrogen heterocyclics. Raleigh, N.C: North Carolina State University, 1985.

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15

Yates, Keith. Hückel Molecular Orbital Theory. Elsevier Science & Technology Books, 2012.

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16

Bansal, Kamlesh. Molecular Structure & Orbital Theory. Campus Books International, 2000.

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17

Kier, Lemont. Molecular Orbital Theory in Drug Research. Elsevier Science & Technology Books, 2012.

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18

Dias, Jerry R. Molecular Orbital Calculations Using Chemical Graph Theory. Springer London, Limited, 2012.

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19

Rauk, Arvi. Orbital Interaction Theory of Organic Chemistry. 2nd ed. Wiley-Interscience, 2000.

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20

Rauk, Arvi. Orbital Interaction Theory of Organic Chemistry. Wiley & Sons, Incorporated, John, 2004.

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21

Rauk, Arvi. Orbital Interaction Theory of Organic Chemistry. Wiley & Sons, Incorporated, John, 2008.

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22

Wagniere, G. H. Introduction to Elementary Molecular Orbital Theory and to Semiempirical Methods. Springer, 2012.

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23

Piet W. N. M. van Leeuwen, Keiji Morokuma, and J. H. van Lenthe. Theoretical Aspects of Homogeneous Catalysis: Applications of Ab Initio Molecular Orbital Theory. Springer, 2012.

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24

Piet W. N. M. van Leeuwen, Keiji Morokuma, and J. H. van Lenthe. Theoretical Aspects of Homogeneous Catalysis: Applications of Ab Initio Molecular Orbital Theory. Springer London, Limited, 2012.

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25

Postma, James M., J. Leland Hollenberg, and Julian Roberts. Models of Molecular Shapes/VSEPR Theory and Orbital Hybridization: Separate from Chemistry in the Laboratory 5e. W. H. Freeman, 2000.

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26

Suzuki, Hiroshi. Electronic Absorption Spectra and Geometry of Organic Molecules: An Application of Molecular Orbital Theory. Elsevier Science & Technology Books, 2012.

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27

Mulliken, Robert S. Life of a Scientist: An Autobiographical Account of the Development of Molecular Orbital Theory. Springer, 2011.

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28

P.W.N van Leeuwen (Editor), K. Morokuma (Editor), and J.H. van Lenthe (Editor), eds. Theoretical Aspects of Homogeneous Catalysis: Applications of Ab Initio Molecular Orbital Theory (Catalysis by Metal Complexes). Springer, 1995.

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29

Finite-perturbation intermediate-neglect-of-differential-overlap molecular orbital calculations of nuclear magnetic resonance spin-spin coupling constants for polycyclic aromatic hydrocarbons and aromatic nitrogen heterocyclics. Raleigh, N.C: North Carolina State University, 1985.

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30

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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31

Launay, Jean-Pierre, and 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.
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32

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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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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