Extraction of tunneling splittings from a real time semiclassical propagation

被引:36
作者
Mandelshtam, VA [1 ]
Ovchinnikov, M
机构
[1] Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA
[2] Univ Calif San Diego, Dept Biochem & Chem, La Jolla, CA 92093 USA
关键词
D O I
10.1063/1.476416
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 long-standing question of whether the tunneling effects can be recovered from a real time semiclassical propagation is addressed. Even at very low energies below the barrier for symmetric one- and two-dimensional double wells the tunneling splittings are accurately computed using harmonic inversion of the time cross-correlation matrix by the filter-diagonalization method. The time propagation is carried out using the Herman-Kluk propagator. (C) 1998 American Institute of Physics. [S0021-9606(98)02922-5].
引用
收藏
页码:9206 / 9209
页数:4
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