Hybrid Methods of Molecular Modeling [E-Book] / by Andrei L. Tchougréeff.
Tchougréeff, Andrei L. (author)
Dordrecht : Springer Netherlands, 2008
XVIII, 344 p. online resource.
englisch
9781402081897
10.1007/978-1-4020-8189-7
Progress in Theoretical Chemistry and Physics ; 17
Full Text
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.