Real-time semiclassical initial value method and threshold tunneling probabilities

被引:8
作者
Das, R [1 ]
Keshavamurthy, S [1 ]
机构
[1] Indian Inst Technol, Dept Chem, Kanpur 208016, Uttar Pradesh, India
关键词
D O I
10.1016/S0009-2614(00)00837-X
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 (SCIVR) approach to tunneling is applied to a barrier which does not have a harmonic component and vanishes asymptotically. The lack of a harmonic approximation near the barrier top combined with the use of the primitive Van Vleck-Gutzwiller approximation provides a fairly stringent test for the SCIVR approach. In this paper we show that the primitive IVR performs rather well in obtaining the threshold tunneling probabilities for the nonharmonic barrier. In particular, we demonstrate that the threshold tunneling probabilities are reliable even in situations wherein the cutoff distances are large enough for tunneling loops to be formed. (C) 2000 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:544 / 550
页数:7
相关论文
共 23 条
[21]   LONG-TIME SEMICLASSICAL DYNAMICS OF CHAOS - THE STADIUM BILLIARD [J].
TOMSOVIC, S ;
HELLER, EJ .
PHYSICAL REVIEW E, 1993, 47 (01) :282-299
[22]  
Van Vllck JH, 1928, P NATL ACAD SCI USA, V14, P178
[23]   Semiclassical approximations for the calculation of thermal rate constants for chemical reactions in complex molecular systems [J].
Wang, HB ;
Sun, X ;
Miller, WH .
JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (23) :9726-9736