화학공학소재연구정보센터
Journal of Physical Chemistry, Vol.100, No.4, 1137-1143, 1996
Properties of Quantum Transition-State Theory and Its Corrections
A previously proposed version of quantum transition state theory (QTST) is analyzed in the classical (HBAR --> 0) limit. In this limit, the theory becomes classical transition state theory for the particular transition state (TS) used. In addition, a variational choice for the transition state surface for use in this theory is suggested. An alternative quantum transition state theory (QTST2) is presented, and results are presented for symmetric and asymmetric Eckart barriers. Corrections to both theories based on analytic continuation are proposed.