Polyatomic Molecules

Results of ab Initio Calculations

Robert S. Mulliken

• Publisher: Academic Press
• Year: 2012
• Print ISBN: 9780125098601
• eBook ISBN: 9780323149945
• Topic: Physical Sciences
• Subtopic: Chemistry
• Index: Chemistry

Polyatomic Molecules: Results of Ab Initio Calculations describes the symmetry of polyatomic molecules in ground states. This book contains 12 chapters that also cover the excited and ionized states of these molecules. The opening chapter describes the nature of the various ab initio computational methods. The subsequent four chapters deal with the three-atom systems, differing with respect to the number of hydrogen atoms in the molecules. These chapters also discuss the reaction surfaces of these systems. These topics are followed by discussions on the molecules whose ground states belong to relatively high, little or no symmetry groups. The concluding chapters explore the inorganic and relatively large organic molecules. These chapters also examine the ab initio calculations of molecular compounds and complexes, as well as hydrogen bonding and ion hydration. This text will be of great value to organic and inorganic chemists and physicists.

Table of contents

• Front Cover
• Polyatomic Molecules: Results of ab Initio Calculations
• Copyright Page
• Table of Contents
• Preface
• List of Abbreviations
• Chapter I. Introduction and Computational Methods
• Chapter II. Triatomic Molecules AH2
• Chapter III. Triatomic Molecules HAB and HA2
• Chapter IV. Triatomic Molecules AB2 and ABC
• Chapter V. Reaction Surfaces
• Chapter VI. Molecules with Trigonal Symmetry
• Chapter VII. Molecules of Tetrahedral and Octahedral Symmetry
• Chapter VIII. Aliphatic and Inorganic Molecules with Four or More Atoms: Linear, D2h, and D2d Molecules
• Chapter IX. Aliphatic and Inorganic Molecules with Four or More Atoms: Molecules with One or Two Symmetry Planes
• Chapter X. Some Molecules of Low Symmetry
• Chapter XI. Aromatic Molecules
• Chapter XII. Molecular Complexes and Compounds, Hydrogen Bonding, Hydration of Ions, and Proton Affinities
• Index