准经典轨迹计算中的零点能约束
Zero-point energy constraint in quasi-classical trajectory calculations.
作者信息
Xie Zhen, Bowman Joel M
机构信息
Cherry L. Emerson Center of Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA.
出版信息
J Phys Chem A. 2006 Apr 27;110(16):5446-9. doi: 10.1021/jp055861e.
PMID:16623473
Abstract
A method to constrain the zero-point energy in quasi-classical trajectory calculations is proposed and applied to the Henon-Heiles system. The main idea of this method is to smoothly eliminate the coupling terms in the Hamiltonian as the energy of any mode falls below a specified value.
摘要
提出了一种在准经典轨迹计算中约束零点能量的方法，并将其应用于亨农-海勒斯系统。该方法的主要思想是，当任何模式的能量低于指定值时，平滑地消除哈密顿量中的耦合项。
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