화학공학소재연구정보센터
Journal of Chemical Physics, Vol.108, No.21, 8870-8877, 1998
Semiclassical initial value representation for rotational degrees of freedom: The tunneling dynamics of HCl dimer
The semiclassical initial value representation (SC-IVR) isemerging as a practical way of generalizing classical trajectory simulation methods to include (approximately) the effects of quantum mechanics (i.e., interference and tunneling). This paper describes the application of the SC-IVR approach to determine the low lying vibrational states of the HCl dimer on a realistic potential energy surface. Overall agreement of the semiclassical energy levels with accurate quantum values is very good, including a good description of the tunneling splitting in the ground state. Issues regarding the applications of the SC-IVR methodology to the angular variables related to rotational degrees of freedom are explicitly discussed.