Electron Densities in Molecular and Molecular Orbitals - 1st Edition - ISBN: 9780127145501, 9780323161121

Electron Densities in Molecular and Molecular Orbitals

1st Edition

Authors: J.R. Van Wazer
eBook ISBN: 9780323161121
Imprint: Academic Press
Published Date: 28th January 1975
Page Count: 116
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Electron Densities in Molecules and Molecular Orbitals aims to explain the subject of molecular orbitals without having to rely much on its mathematical aspect, making it more approachable to those who are new to quantum chemistry. The book covers topics such as orbitals in quantum-chemical calculations; electronic ionizations and transitions; molecular-orbital change distributions; orbital transformations and calculations not involving orbitals; and electron densities and shapes in atoms and molecules. Also included in the book are the cross-sectional plots of electron densities of compounds such as organic compounds like methane, ethane, and ethylene; monomeric lithium fluoride and monomeric methyl lithium; hydrogen cyanide and methinophosphide; and monomeric borane and diborane. The text is recommended for those who have begun taking an interest in quantum chemistry but do not wish to deal yet with the mathematics part of the subject.

Table of Contents



1 Orbitals in Quantum-Chemical Calculations

A. Introduction

B. Polyelectronic Atoms

C. Molecular Calculations

D. Basis Sets

E. Semiempirical Calculations

F. Electronic Ionizations and Transitions

G. Molecular-Orbital Charge Distributions

H. Orbital Transformations and Calculations Not Involving Orbitals


2 Electron Densities and Shapes in Atoms and Molecules

A. Some Typical Atoms

B. Some Typical Molecules

C. Representation of Orbital Shapes in Molecules

D. Effect of Poor Basis Sets on Electron-Density Distributions


3 Cross-Sectional Plots of Electron Densities

A. Introduction

B. Methane, Ethane, and Ethylene

C. Methyl Fluoride, Methyl Chloride, Methyl Isocyanide, and Acetonitrile

D. Methyl Mercaptan, Methyl Alcohol, and Dimethyl Ether

E. Monomeric Lithium Fluoride and Monomeric Methyl Lithium

F. Hydrogen Cyanide and Its Analog, Methinophosphide

G. Ammonia, Phosphine, and Arsine

?. Methylamine, Methylphosphine, and Its Isomeric Phosphorus Ylide

I. Cyclopropane, Phosphirane, and Thiirane

J. Hydrogen Sulfide and Its Two Hypothetical Derivatives: H2SO and H2S02

K. Phosphorus Trifluoride and Phosphoryl Trifluoride, as well as Difluorophosphine and Difluorophosphine Oxide

L. Orbital Interrelationships among Water, Formaldehyde, and Ketene

M. Monomeric Borane and Diborane

N. Chlorosilane and the Role of d Orbitals in Charge Transfer to Third-Period Atoms

0. Phosphorus Pentafluoride

P. Internal Rotation in Molecules, with Emphasis on Diphosphine




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© Academic Press 1975
Academic Press
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About the Author

J.R. Van Wazer

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