Diatomic Molecules - 1st Edition - ISBN: 9780125107501, 9780323160070

Diatomic Molecules

1st Edition

Results of ab Initio Calculations

Authors: Robert Mulliken
eBook ISBN: 9780323160070
Imprint: Academic Press
Published Date: 28th January 1975
Page Count: 214
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Diatomic Molecules: Results of Ab Initio Calculations provides the results obtained from quantum-mechanical calculations on the electronic structure of diatomic molecules. This six-chapter text also discusses the related concepts of ab initio calculation methods. This book considers first the primary methods used in the computation of molecular wave functions and of related properties. This topic is followed by discussions on the linear combination of atomic orbital and linear combination of mixed atomic orbital approximations and basis sets; electronic population analysis; spectroscopic transition probabilities; and the nature of chemical bonding. The remaining chapters examine the features of various theories that become prominent when two or more electrons are present, or are important in hydrides or homopolar and heteropolar molecules. This text will be of great value to organic and inorganic chemists and physicists.

Table of Contents



List of Acronyms

Chapter I Introduction

A. Basis Sets

B. Hamiltonian Matrix Elements

C. The Hartree - Fock - Roothaan Equations

D. Configuration Mixing (CM)

E. Multiconfiguration Self-Consistent Field (MCSCF) Wave Functions

F. Density Matrices and Natural Orbitals

G. Electron Pair Methods


Chapter II One-Electron MOs as Prototypes

A. H2+ MOs in Elliptical Coordinates

B. LCAO and LCSTF Expansions; Basis Sets; LCMAOs

C. Spectroscopic Transition Probabilities

D. HeH2+ MOs

E. Population Analysis

F. The Nature of Covalent Binding


Chapter III Two- To Four - Electron Systems

A. Exact Calculations on H2

Β. Ν, Τ, V, Ζ States of H2

C. Applications of SCF Calculations

D. Electron Correlation

E. Rydberg States

F. Spectroscopic Transition Probabilities

G. Polarizability of H2

H. H2-, H2+H, H3+, H23+

I. The He2 Molecule and Its Ions

J. HeH, HeH+; He+H2; H2+H2;H4+


Chapter IV Diatomic Hydrides

A. SCF Calculations

B. Charge Distributions

C. Population Analysis and Bonding

D. Electron Correlation

E. Calculations on Selected Molecules


Chapter V Homopolar Diatomic Molecules

A. SCF Calculations

B. Orbital Energies and Ionization Energies

C. Momentum Wave Functions and Momentum Densities

D. Charge Distributions

E. Population Analysis and Bonding

F. Electron Correlation

G. Mixed V States

H. Rydberg States

I. Bonding and Binding

J. The Computation of Miscellaneous Properties


Chapter VI Heteropolar Diatomic Molecules

A. SCF Calculations

B. Molecular Multiplets

C. Charge Distributions

D. Population Analysis and Bonding

E. Bonding and Binding

F. Correlated Wave Functions; Dipole Moments




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© Academic Press 1977
Academic Press
eBook ISBN:

About the Author

Robert Mulliken

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