Valence bond theory for chemical dynamics

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Abstract

This essay provides a perspective on several issues in valence bond theory: the physical significance of semilocal bonding orbitals, the capability of valence bond concepts to explain systems with multireferences character, the use of valence bond theory to provide analytical representations of potential energy surfaces for chemical dynamics by the method of semiempirical valence bond potential energy surfaces (an early example of specific reaction parameters), by multiconfiguration molecular mechanics, by the combined valence bond-molecular mechanics method, and by the use of valence bond states as coupled diabatic states for describing electronically nonadiabatic processes (photochemistry). The essay includes both ab initio and semiempirical approaches.

Original languageEnglish (US)
Pages (from-to)73-86
Number of pages14
JournalJournal of Computational Chemistry
Volume28
Issue number1
DOIs
StatePublished - Jan 15 2007

Keywords

  • Bonding
  • Electronically excited states
  • Multireference character
  • Potential energy surfaces
  • Reactivity

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