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人为扰动的模型势函数及其动力学特征
引用本文:田雪芬,马建毅,邹林东,王君.人为扰动的模型势函数及其动力学特征[J].原子与分子物理学报,2018,35(3):365-373.
作者姓名:田雪芬  马建毅  邹林东  王君
作者单位:四川大学,四川大学原子与分子物理研究所,四川大学原子与分子物理研究所,四川大学原子与分子物理研究所
基金项目:国家自然科学基金91441107, 21303110
摘    要:目前,结合高精度从头算方法和全维量子动力学计算,对四原子气相反应,理论计算可以获得与实验结果完全一致的结果。一般情况下,一个精确的量子动力学模拟需要一个精确的势能面,但是在实际的计算当中,势能面的拟合误差是不可避免的。在本文中,我们考察了在模型势能面外加各种扰动时的动力学反应行为,在2维的势能面上进行了量子动力学计算。反应速率常数对近反应能垒区域或最小能量反应路径上的干预是较为敏感的,但是在势能面上的其它地方加入的外加干扰对反应速率影响不大。本文给出一个比较重要的和比较简单的结论,在量子动力学模拟中,在精确的势能面上增加相关的扰动,会帮助我们更深入地理解给定类型的反应,对于一个特定体系,其精确势能面上可以作为一个模型体系研究。

关 键 词:势能面    正常模式    隧道效应    反应动力学
收稿时间:2017/5/5 0:00:00
修稿时间:2017/5/15 0:00:00

The dynamics behavior of an artificially physical disturbance on a model potential energy surface
Tian Xue-Fen,Ma Jian-Yi,Zou Lin-Dong and Wang Jun.The dynamics behavior of an artificially physical disturbance on a model potential energy surface[J].Journal of Atomic and Molecular Physics,2018,35(3):365-373.
Authors:Tian Xue-Fen  Ma Jian-Yi  Zou Lin-Dong and Wang Jun
Institution:Sichuan University
Abstract:The study of gas-phase reaction dynamics has advanced to four-atom reactions. A combination of a calculation of full dimensional quantum dynamics and an accurate potential energy surface (PES) always shows a detailed mechanism of the experimental result. In general, an exact quantum dynamics simulation needs a PES with spectral accuracy, but the error of the PES is inevitable in practical calculations. In order to obtain the response behavior of the dynamics properties for a certain disturbance on the PES, quantum dynamics calculations on a 2D model PES are adopted in this work. The rate constant is sensitive to the disturbance near the reaction barrier and the minimum energy path, but insensitive to the disturbance in the other positions of the PES. More important and straightforward aspect is restated in this work, in the quantum dynamics simulation, adding an artificially disturbance on an accurate PES will help us understand a given kind of the reaction deeply, and the accurate PES for a real system is a "natural model" for chemical reactions.
Keywords:potential energy surface  natural model  tunneling  reaction dynamics
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