Variational Transition State Theory
نویسندگان
چکیده
Transition state theory (TST) 1 is the most widely used theory for calculating rates of bimolecular eactions occurring in the gas phase and in condensed phases. TST is also incorporated into the widely used RRKM theory for unimolecular reactions. The popularity of TST is largely due to its simplicity and its usefulness for correlating trends in reaction rates in terms of easily interpreted quantities. Several forms of variational transition state theory (VTST) have been proposed, one as early as 1937; however, until recently, most applications of TST have been limited to the conventional (nonvariational) formulation. In recent years there has been renewed interest in VTST for providing insights into the factors controlling chemical
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