Valence bond theory for chemical dynamics

• Published in: Journal of computational chemistry Vol. 28; no. 1; pp. 73 - 86
• Main Author: Truhlar, Donald G.
• Format: Journal Article
• Language: English
• Published: Hoboken Wiley Subscription Services, Inc., A Wiley Company 15.01.2007; Wiley Subscription Services, Inc
• Subjects: bonding; Chemical bonds; Chemistry; electronically excited states; Molecules; multireference character; potential energy surfaces; Quantum theory; reactivity
• ISSN: 0192-8651; 1096-987X
• DOI: 10.1002/jcc.20529

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. © 2006 Wiley Periodicals, Inc. J Comput Chem, 2007