Valence bond theory for chemical dynamics

: 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. q 2006 Wiley Periodicals, Inc. J Comput Chem 28: 73–86, 2007 Key words: bonding; electronically excited states; multireference character; potential energy surfaces; reactivity

• Type: Journal
• Year: 2007
• Where: JCC
• Authors: Donald G. Truhlar
• Keywords: JCC 2007, Potential Energy, Valence Bond, Valence Bond Theory