Quantum mechanical and quasi-classical trajectory study of the C(1D)+H2 reaction dynamics
Quantum mechanical and quasi-classical trajectory study of the C(1D)+H2 reaction dynamics
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DOI：
10.1063/1.1527014
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发表时间：
2003-01-08
影响因子：
4.4
通讯作者：
Launay, JM
中科院分区：
文献类型：
--
作者：
Bañares, L;Aoiz, FJ;Launay, JM
在新发展的从头算势能面上首次对C（D-1）+H-2（v=0，j= 0，1）插入反应的积分和微分截面进行了精确的量子力学计算[B. Bussery-Honvault，J.Chem.Phys.115，10701（2001）]。这些结果已与准经典轨迹（QCT）方法得到的结果进行了比较。一个高斯加权binning程序分配产品量子态的QCT计算产生的振动分支比和旋转分布更好地与QM计算比通常的histogramatic binning方法时得到的。这是第一次，高斯加权分箱程序被用于插入反应。(C)2003年，美国物理学会。
First accurate quantum mechanical (QM) calculations of integral and differential cross sections for the C(D-1)+H-2(v=0,j=0,1) insertion reaction have been performed on a newly developed ab initio potential energy surface [B. Bussery-Honvault , J. Chem. Phys. 115, 10701 (2001)]. These results have been compared with those obtained with a quasi-classical trajectory (QCT) method. A Gaussian-weighted binning procedure to assign product quantum states in the QCT calculations yields vibrational branching ratios and rotational distributions in better agreement with the QM calculations than those obtained when the usual histogramatic binning method is employed. This is the first time that the Gaussian-weighted binning procedure is used for an insertion reaction. (C) 2003 American Institute of Physics.