Direct MP2 Molecular Dynamics Studies of H Atom Reaction with CD(4) and CH(4)

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	Direct MP2 Molecular Dynamics Studies of H Atom Reaction with CD(4) and CH(4)
	P. Lu; X. Y. Kuang; H. F. Li; H. Q. Wang
	2011
发表期刊	International Journal of Quantum Chemistry
ISSN	0020-7608
卷号	111 期号:15 页码:4433-4442
摘要	The mechanism and dynamics of the H + CD(4) -> CD(3) + HD (I) and H + CH(4) -> CH(3) + H(2) (II) reactions have been investigated by electronic structure methods. The minimum-energy path and vibrational frequencies along the intrinsic reaction coordinate are calculated at MP2/cc-pVDZ level. Energy distributions of the products are also obtained by the direct classical trajectory calculations at the MP2/cc-pVDZ level. It is found that most of the available energy appears as product translational energy, and very little of the available energy is partitioned into internal excitation of the HD (H(2)) product for reaction I (II), which is in agreement with the experimental evidence. The results indicate that the experimental results could be reproduced by the direct MP2 molecular dynamics calculations. The rotational state distributions of the products show the HD (H(2)) products are formed with lower rotational quantum numbers than the CD(3) (CH(3)) products. (C) 2011 Wiley Periodicals, Inc. Int J Quantum Chem 111: 4433-4442, 2011
部门归属	[lu, peng; kuang, xiao-yu; li, hui-fang; wang, huai-qian] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [kuang, xiao-yu] acad sinica, int ctr mat phys, shenyang 110016, peoples r china.;kuang, xy (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;scukxy@163.com
关键词	Barrier Height Electronic Structure Method Direct Classical Trajectory Calculation Mp2/cc-pvdz Bomd Initio Classical Trajectories Abstraction Reaction Dynamics Potential-energy Surfaces Hessian-based Integrators Born-oppenheimer Surface Photodissociation Acetaldehyde Excitation Hydrogen
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30562
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	P. Lu,X. Y. Kuang,H. F. Li,et al. Direct MP2 Molecular Dynamics Studies of H Atom Reaction with CD(4) and CH(4)[J]. International Journal of Quantum Chemistry,2011,111(15):4433-4442.
APA	P. Lu,X. Y. Kuang,H. F. Li,&H. Q. Wang.(2011).Direct MP2 Molecular Dynamics Studies of H Atom Reaction with CD(4) and CH(4).International Journal of Quantum Chemistry,111(15),4433-4442.
MLA	P. Lu,et al."Direct MP2 Molecular Dynamics Studies of H Atom Reaction with CD(4) and CH(4)".International Journal of Quantum Chemistry 111.15(2011):4433-4442.