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A Handbook of Computational Chemistry : A Practical Guide to Chemical Structure and Energy Calculations - Tim Clark

A Handbook of Computational Chemistry

A Practical Guide to Chemical Structure and Energy Calculations

By: Tim Clark


Published: 7th August 1985
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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. 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 without further explanation. In both the molecular mechanics and Molecular Orbital (M0) sections, the emphasis is on the practical aspects of performing useful calculations and understanding the output.

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.


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.


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.


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.



A. MOPAC Z-Matrices for Chapter 3.

B. Other Useful Programs.

C. Bond Length Tables.


ISBN: 9780471882114
ISBN-10: 0471882119
Audience: Professional
Format: Hardcover
Language: English
Number Of Pages: 352
Published: 7th August 1985
Country of Publication: US
Dimensions (cm): 24.45 x 16.9  x 2.3
Weight (kg): 0.6
Edition Number: 1