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个人信息Personal Information
教授
博士生导师
硕士生导师
主要任职：物理学院副院长
性别：男
毕业院校：大连理工大学
学位：博士
所在单位：物理学院
学科：原子与分子物理
办公地点：物理系316房间
电子邮箱：ychan@dlut.edu.cn
Reactant zero-point energy is needed to access the saddle point in molecular dynamics calculations of the association reaction H + C2D2 -> C2D2H*
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论文类型：期刊论文
发表时间：2013-01-29
发表刊物：CHEMICAL PHYSICS LETTERS
收录刊物：SCIE、EI
卷号：556
页面范围：39-43
ISSN号：0009-2614
摘要：We report classical (CT) and quasiclassical (QCT) trajectory calculations of the association reaction H + C2- D-2 -> C2D2H*, using an ab initio global potential energy surface. The QCT threshold is roughly 4 kcal/mol, in very good agreement with the vibrationally adiabatic ground-state barrier. In contrast, the 0 and 300 K CT threshold energies are roughly 10 and 8 kcal/mol, respectively. These contrasting results are analyzed in detail as functions of the impact parameter and collision energy, and are of potential significance for general molecular dynamics simulations, which typically do not include zero-point energy of the reactants. (C) 2012 Elsevier B. V. All rights reserved.