Handbook of Computational Chemistry

A Practical Guide to Chemical Structure and Energy Calculations

Inbunden, Engelska, 1985

3 013 kr

Beställningsvara. Skickas inom 5-8 vardagar. Fri frakt över 249 kr.

Beskrivning

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.

Produktinformation

Utgivningsdatum:1985-09-18
Mått:169 x 245 x 23 mm
Vikt:610 g
Format:Inbunden
Språk:Engelska
Antal sidor:352
Förlag:John Wiley & Sons Inc
ISBN:9780471882114

Utforska kategorier

Kemi inom Naturvetenskap och teknik

Mer om författaren

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

Innehållsförteckning

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.

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Handbook of Computational Chemistry

A Practical Guide to Chemical Structure and Energy Calculations

AvTim Clark

Inbunden, Engelska, 1985

3 013 kr

Beställningsvara. Skickas inom 5-8 vardagar. Fri frakt över 249 kr.

Beskrivning

Produktinformation

Utgivningsdatum:1985-09-18
Mått:169 x 245 x 23 mm
Vikt:610 g
Format:Inbunden
Språk:Engelska
Antal sidor:352
Förlag:John Wiley & Sons Inc
ISBN:9780471882114

Utforska kategorier

Kemi inom Naturvetenskap och teknik

Mer om författaren

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

Innehållsförteckning

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.