Introduction to Computational Chemistry

ISBN-10: 0470011874
ISBN-13: 9780470011874
Edition: 2nd 2006 (Revised)
Authors: Frank Jensen
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Description: This introduction to computational chemistry focuses on calculating molecular structures and (relative) energies. It discusses first principles & recent advances, and is structured to guide & aid students' understanding of the subject.

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Book details

List price: $80.00
Edition: 2nd
Copyright year: 2006
Publisher: John Wiley & Sons, Incorporated
Publication date: 11/29/2006
Binding: Paperback
Pages: 620
Size: 7.00" wide x 9.75" long x 1.50" tall
Weight: 2.926
Language: English

This introduction to computational chemistry focuses on calculating molecular structures and (relative) energies. It discusses first principles & recent advances, and is structured to guide & aid students' understanding of the subject.

Preface to the First Edition
Preface to the Second Edition
Introduction
Force Field Methods
Electronic Structure Methods: Independent-Particle Models
Electron Correlation Methods
Basis Sets
Density Functional Methods
Valence Bond Methods
Relativistic Methods
Wave Function Analysis
Molecular Properties
Illustrating the Concepts
Optimization Techniques
Statistical Mechanics and Transition State Theory
Simulation Techniques
Qualitative Theories
Mathematical Methods
Statistics and QSAR
Concluding Remarks
Notation
The Variational Principle
The Hohenberg-Kohn Theorems
The Adiabatic Connection Formula
Atomic Units
Z-Matrix Construction
Index

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