Semiclassical initial value representation for rotational degrees of freedom: The tunneling dynamics of HCl dimer
- Department of Chemistry, University of California, Berkeley, California (United States)
The semiclassical initial value representation (SC-IVR) is emerging 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. {copyright} {ital 1998 American Institute of Physics.}
- OSTI ID:
- 604416
- Journal Information:
- Journal of Chemical Physics, Vol. 108, Issue 21; Other Information: PBD: Jun 1998
- Country of Publication:
- United States
- Language:
- English
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