个人信息Personal Information
教授
博士生导师
硕士生导师
性别:男
毕业院校:中科院大连化学物理研究所
学位:博士
所在单位:物理学院
学科:原子与分子物理. 光学
电子邮箱:mdchen@dlut.edu.cn
QUASICLASSICAL TRAJECTORY STUDY OF THE STEREODYNAMICS FOR THE REACTION D+ + H-2 (nu=0, j=0) -> HD + H+
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论文类型:期刊论文
发表时间:2009-12-01
发表刊物:JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
收录刊物:SCIE、Scopus
卷号:8
期号:6
页面范围:1131-1141
ISSN号:0219-6336
关键字:Stereodynamics of the reaction; quasiclassical trajectory theory; vector relation
摘要:The vector correlations between products and reactants for the reactive noncharge transfer ion-molecule collisions D+ + H-2 (nu = 0, j = 0). HD+ H+ have been determined by means of the quasiclassical trajectory method on the ground state in the KBNN potential energy surface (J Chem Phys 116:654, 2002) at collision energies of 0.224, 0.524, 0.824, and 1.024 eV. The calculated differential cross section (DCS) results indicate that the lifetime of the complex DH2+ in the deep well on the ground PES becomes shorter as collision energy increases. The existence of long-lived complex leads to a weak product rotational polarization at a low collision energy of 0.224 eV. However, the product rotational angular momentum j' aligns and orients preferentially along the positive direction of the y-axis at a high collision energy of 1.024 eV. The distribution of P(theta(r), phi(r)) indicates that the product molecules are preferentially polarized perpendicular to the scattering plane and that the reaction is dominated by an in-plane mechanism.