Simple Theorems, Proofs, and Derivations in Quantum Chemistry

✍ Scribed by István Mayer (auth.)

• Publisher: Springer US
• Year: 2003
• Tongue: English
• Leaves: 340
• Series: Mathematical and Computational Chemistry
• Edition: 1
• Category: Library

✦ Synopsis

Since 1983 I have been delivering lectures at Budapest University that are mainly attended by chemistry students who have already studied quantum chem­ istry in the amount required by the (undergraduate) chemistry curriculum of the University, and wish to acquire deeper insight in the field, possibly in prepara­ tion of a master's or Ph.D. thesis in theoretical chemistry. In such a situation, I have the freedom to discuss, in detail, a limited number of topics which I feel are important for one reason or another. The exact coverage may vary from year to year, but I usually concentrate on the general principles and theorems and other basic theoretical results which I foresee will retain their importance despite the rapid development of quantum chemistry. I commonly organize my lectures by treating the subject from the begin­ ning, without referring explicitly to any actual previous knowledge in quantum chemistry-only some familiarity with its goals, approaches and, to a lesser ex­ tent, techniques is supposed. I concentrate on the formulae and their derivation, assuming the audience essentially understands the reasons for deriving these results. This book is basically derived from the material of my lectures. The spe­ cial feature, distinguishing it from most other textbooks, is that all results are explicitly proved or derived, and the derivations are presented completely, step by step. True understanding of a theoretical result can be achieved only if one has gone through its derivation.

✦ Table of Contents

Front Matter....Pages i-xiii
The Born-Oppenheimer Hamiltonian....Pages 1-18
General Theorems and Principles....Pages 19-44
The Linear Variational Method and Löwdin’s Orthogonalization Schemes....Pages 45-68
Perturbational Methods....Pages 69-120
Determinant Wave Functions....Pages 121-164
The Hartree-Fock Method....Pages 165-225
Population Analysis, Bond Orders, and Valences....Pages 227-249
The Electron Correlation....Pages 251-280
Miscellaneous....Pages 281-292
Back Matter....Pages 293-337

✦ Subjects

Physical Chemistry;Atomic, Molecular, Optical and Plasma Physics;Quantum Physics