Computational Chemistry Introduction to the Theory and Applications of Molecular and Quantum Mechanics /
The second edition of this popular textbook has been revised to improve explanations and to add topics which were not featured in the first edition. It also contains extended, updated examples and references. The questions (the hallmark of a genuine textbook) at the end of each chapter fall into two...
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| Format: | Electronic eBook |
| Language: | English |
| Published: |
Dordrecht :
Springer Netherlands : Imprint: Springer,
2011.
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| Edition: | 2nd ed. 2011. |
| Subjects: | |
| Online Access: | https://doi.org/10.1007/978-90-481-3862-3 |
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Table of Contents:
- 1. An outline of what computational chemistry is all about
- 2. The concept of the potential energy surface
- 3. Molecular mechanics
- 4. Introduction to quantum mechanics in computational chemistry
- 5. Ab initio calculations
- 6. Semiempirical calculations
- 7. Density functional calculations
- 8. Some "special" topics: (a) solvation, (b) singlet diradicals, (c) a note on heavy atoms and transition metals
- 9. Selected literature highlights, books, websites, software and hardware.