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In an attempt to introduce practical chemists, experimental researchers and students to chemical structure and energy calculations, the ability to determine the structure, stability, and other properties of an unknown molecule without synthesizing it opens up new chemical possibilities and turns fantasy molecules into accessible research objects.

Tabla de contenidos provista por Syndetics

• Chapter 1 Chemical Calculations
• 1.1 Introduction
• 1.2 The Program
• Chapter 2 Molecular Mechanics
• 2.1 Introduction
• 2.2 Applications and Parametrization
• 2.3 The MMP2 Program: Input and Output Examples
• References
• Chapter 3 Molecular Orbital Theory
• 3.1 Introduction
• 3.2 How the Programs Work
• 3.3 Geometries: The Z-Matrix
• 3.4 Geometry Optimization
• 3.5 Potential Surfaces
• 3.6 Qualitative Molecular Orbital Theory
• 3.7 Literature
• References
• Chapter 4 Semiempirical Methods
• 4.1 Semiempirical Molecular Orbital Theory
• 4.2 MINDO/3
• 4.3 MNDO
• 4.4 MOPAC Input and Output
• 4.5 MINDO/3 and MNDO Subject
• Index
• References
• Chapter 5 Ab Initio Methods
• 5.1 Ab Initio Molecular Orbital Theory
• 5.2 The GAUSSIAN Programs
• 5.3 GAUSSIAN82 Input and Output Examples
• 5.4 Electron Correlation
• References
• Appendixes
• A MOPAC Z-Matrices for Chapter 3
• B Other Useful Programs
• C Bond Length Tables
• Index

Reseñas proporcionadas por Syndetics

CHOICE Review

Clark's practical book describes and provides the reader with examples of the most commonly used computational chemistry programs-a very timely topic. Because of the rapid advances in the design and cost of computers, computational chemistry has developed enormously in the past 15 years. Unfortunately, running these programs was and continues to be difficult for most people. Access to the programs is not always possible; the manuals are difficult to decipher, and setting up the input is not straightforward for those with little background in theoretical chemistry. Clark's sorely needed book has filled this gap. Initially, Clark gives an overview of the types of calculations possible and lists where the programs may be obtained. In the following chapters he describes molecular mechanics and quantum mechanically based techniques including both semi-empirical and ab initio methods. Each chapter includes a worked example with sample output. New users of these techniques are made aware of common errors in running these programs and a qualitative description of the programs is given. This book is clearly written and has more than 500 references. It is a must for college and university libraries because of its wide applicability. It will be used by upper-level undergraduates and graduate students, since it is the only book available that deals with the three most commonly used programs for energy calculations.-M. Rossi, Vassar College

Notas de autor provistas por Syndetics

Dr. Tim Clark is Senior Lecturer in Nursing and Applied Clinical Studies at Canterbury Christ Church University.