The zero-point energy problem in classical trajectory simulations at dissociation threshold

被引：27

作者：

McCormack, DA ^{[1
]}

Lim, KF ^{[1
]}

机构：

[1] DEAKIN UNIV,SCH BIOL & CHEM SCI,GEELONG,VIC 3217,AUSTRALIA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1997年 / 106卷 / 02期

关键词：

D O I：

10.1063/1.473396

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：

Quasiclassical trajectory calculations offer a cost-effective means of investigating the dynamics of chemical reactions. However, they suffer from the zero-point energy (ZPE) problem, whereby the (quantum) ZPE motion can contribute to an overestimation of the rate coefficient. This paper reports on some dynamics of the Henon-Heiles system. Dynamics of the water molecule at energies just below the (quantum) dissociation threshold, are also reported. The TRAPZ method [Lim and McCormack, J. Chem. Phys. 102, 1705 (1995)] leads to a definite improvement over unconstrained classical mechanics. (C) 1997 American Institute of Physics.

引用

页码：572 / 574

页数：3

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