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Forward-backward semiclassical dynamics without prefactors
被引:144
作者:
Shao, JS
Makri, N
机构:
[1] Univ Illinois, Sch Chem Sci, Urbana, IL 61801 USA
[2] Natl Hellen Res Fdn, Inst Theoret & Phys Chem, GR-11635 Athens, Greece
关键词:
D O I:
10.1021/jp991433v
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:
Using a forward-backward representation of all degrees of freedom in a system, we present a rigorous formulation of semiclassical correlation functions or expectation values where the contribution of the prefactor is compensated for by the semiclassical phase. This procedure eliminates the need for computing the semiclassical prefactor whose determination amounts to evaluating the full stability matrix, resulting in a scheme that scales linearly with the number of degrees of freedom. Numerical calculations show that, while some interference is lost, the scheme is capable of capturing most features important to the vibrational dynamics and spectroscopy of multidimensional systems.
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页码:7753 / 7756
页数:4
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