Significant nonadiabatic effects in the C plus CH reaction dynamics

被引:11
|
作者
Yang, Huan [1 ]
Hankel, Marlies [2 ]
Zheng, Yujun [1 ]
Varandas, Antonio J. C. [3 ]
机构
[1] Shandong Univ, Sch Phys, Jinan 250100, Peoples R China
[2] Univ Queensland, Australian Inst Bioengn & Nanotechnol, Ctr Computat Mol Sci, Brisbane, Qld 4072, Australia
[3] Univ Coimbra, Dept Quim, P-3004535 Coimbra, Portugal
来源
JOURNAL OF CHEMICAL PHYSICS | 2011年 / 135卷 / 02期
基金
中国博士后科学基金; 美国国家科学基金会;
关键词
angular momentum; atom-molecule reactions; carbon; excited states; ground states; organic compounds; reaction kinetics theory; rotational-vibrational states; POTENTIAL-ENERGY SURFACES; QUANTUM WAVE-PACKET; AB-INITIO; CHEMICAL-REACTIONS; LOW-TEMPERATURES; CROSS-SECTIONS; RATE CONSTANTS; C+CH REACTION; C2H MOLECULE; KINETICS;
D O I
10.1063/1.3599477
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Rigorous quantum nonadiabatic calculations are carried out on the two coupled electronic states (1(2)A' and 2(2)A') for the C + CH reaction. For all calculations, the initial wave packet was started from the entrance channel of the 12A' state and the initial state of the CH reactant was kept in its ground rovibrational state. Reaction probabilities for total angular momenta J from 0 to 160 are calculated to obtain the integral cross section over an energy range from 0.005 to 0.8 eV collision energy. Significant nonadiabatic effects are found in the reaction dynamics. The branching ratio of the ground state and excited state of C-2 produced is around 0.6, varying slightly with the collision energy. Also, a value of 2.52 x 10 (11) cm(3) molecule (1) s (1) for the state selected rate constant k (v = 0, j = 0) at 300 K is obtained, which may be seen as a reference in the future chemical models of interstellar clouds. (C) 2011 American Institute of Physics. [doi:10.1063/1.3599477]
引用
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页数:6
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