A Handbook of Computational Chemistry A Practical Guide to Chemical Structure and Energy Calculations

by Clark, Tim

• ISBN13: 9780471882114
• ISBN10: 0471882119
• Edition: 1st
• Format: Hardcover
• Copyright: 1985-08-07
• Publisher: Wiley-Interscience
• More Book Details
• Purchase Benefits

Summary

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.

Author Biography

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

Table of Contents

Chemical Calculations	1	(11)
Introduction	1	(6)
The Program	7	(5)
Molecular Mechanics	12	(81)
Introduction	12	(11)
Applications and Parametrization	23	(3)
The MMP2 Program: Input and Output Examples	26	(67)
References	92	(1)
Molecular Orbital Theory	93	(47)
Introduction	93	(6)
How the Programs Work	99	(3)
Geometries: The Z-Matrix	102	(9)
Geometry Optimization	111	(8)
Potential Surfaces	119	(2)
Qualitative Molecular Orbital Theory	121	(17)
Literature	138	(2)
References	139	(1)
Semiempirical Methods	140	(93)
Semiempirical Molecular Orbital Theory	140	(4)
MINDO/3	144	(4)
MNDO	148	(4)
MOPAC Input and Output	152	(36)
MINDO/3 and MNDO Subject Index	188	(45)
References	219	(14)
Ab Initio Methods	233	(94)
Ab Initio Molecular Orbital Theory	233	(9)
The GAUSSIAN Programs	242	(4)
GAUSSIAN82 Input and Output Examples	246	(68)
Electron Correlation	314	(4)
References	316	(2)
APPENDIXES
A. MOPAC Z-Matrices for Chapter 3	318	(5)
B. Other Useful Programs	323	(2)
C. Bond Length Tables	325	(2)
Index	327