Quenching methods for chemical reaction dynamics within mixed quantum/classical approximation

Abstract

We have derived the quenching methods, which were obtained previously based on physical intuitions (L. Wang and D. C. Clary, Chem. Phys. Lett., 1996, 262, 284; L. Wang, J. Chem. Phys., 1998, 108, 7538) from the time dependent Schrödinger equation using the quantum/classical multi-configuration time dependent self-consistent field (Q/C MCTDSCF) approximation. A theoretical ground for the quenching methods is therefore established through the present derivation. The present derivation shows that the quenching methods are just the Q/C MCTDSCF treatments. Moreover, implementations of the methods are given in detail. The relationships between the quenching methods and other relevant quantum/classical and quantum/semiclassical theories are also discussed.