Hybrid Methods of Molecular Modeling /
| Main Author: | |
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| Corporate Author: | |
| Format: | eBook |
| Language: | English |
| Published: |
Dordrecht :
Springer Netherlands : Imprint: Springer,
2008.
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| Edition: | 1st ed. 2008. |
| Series: | Progress in Theoretical Chemistry and Physics,
17 |
| Subjects: |
Table of Contents:
- Molecular modeling: Motivation and general setting
- Molecular potential energy
- Basics of quantum mechanical technique
- Alternative representations
- Basics of quantum chemistry
- Alternative tools
- Separating electronic variables
- Hybrid perspective: Ab initio methods
- Pseudopotential methods and valence approximation
- Hartree-Fock-Roothaan based semiempirics
- Non-Hartree-Fock semiempirics
- Molecular mechanics
- Hybrid methods for complex systems
- Deductive molecular mechanics: Motivation
- Electronic structure in SLG approximation
- DMM family
- What is DMM?
- Intersubsystem frontier
- Conclusion
- Coordination compounds: Characteristic of coordination compounds (CCs)
- Hybrid and classical models of CCs
- Qualitative picture of bonding in metal complexes
- Hybrid model for CCs
- Mechanistic model for stereochemistry of CCs
- Hybrid models of spin-active compounds
- Conclusion.