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A Handbook of Computational Chemistry Tim Clark (Friedrich-Alexander-University Erlangen-Nurnberg, West Germany)

A Handbook of Computational Chemistry By Tim Clark (Friedrich-Alexander-University Erlangen-Nurnberg, West Germany)

A Handbook of Computational Chemistry by Tim Clark (Friedrich-Alexander-University Erlangen-Nurnberg, West Germany)

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Summary

Although no training in theoretical chemistry is needed, the book does assume an adequate knowledge of symmetry operations and point groups, which are used throughout.

A Handbook of Computational Chemistry Summary

A Handbook of Computational Chemistry: A Practical Guide to Chemical Structure and Energy Calculations by Tim Clark (Friedrich-Alexander-University Erlangen-Nurnberg, West Germany)

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.

About Tim Clark (Friedrich-Alexander-University Erlangen-Nurnberg, West Germany)

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

Table of Contents

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.

Additional information

NPB9780471882114
9780471882114
0471882119
A Handbook of Computational Chemistry: A Practical Guide to Chemical Structure and Energy Calculations by Tim Clark (Friedrich-Alexander-University Erlangen-Nurnberg, West Germany)
Tim Clark (Friedrich-Alexander-University Erlangen-Nurnberg, West Germany)
New
Hardback
John Wiley & Sons Inc
1985-09-18
352
N/A
Book picture is for illustrative purposes only, actual binding, cover or edition may vary.
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