Semiclassical initial value representation for rotational degrees of freedom: The tunneling dynamics of HCl dimer

被引:92
作者
Sun, X [1 ]
Miller, WH
机构
[1] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA
[2] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Chem Sci, Berkeley, CA 94720 USA
关键词
D O I
10.1063/1.476333
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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. (C) 1998 American Institute of Physics. [S0021-9606(98)01121-0]
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页码:8870 / 8877
页数:8
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