Dynamics of the C(1D)+D2 reaction:: A comparison of crossed molecular-beam experiments with quasiclassical trajectory and accurate statistical calculations -: art. no. 234309

被引:72
作者
Balucani, N [1 ]
Capozza, G
Segoloni, E
Russo, A
Bobbenkamp, R
Casavecchia, P
Gonzalez-Lezana, T
Rackham, EJ
Bañares, L
Aoiz, FJ
机构
[1] Univ Perugia, Dipartimento Chim, I-06123 Perugia, Italy
[2] Phys & Theoret Chem Lab, Oxford OX1 3QZ, England
[3] Univ Complutense, Fac Quim, Dept Quim Fis, E-28040 Madrid, Spain
关键词
D O I
10.1063/1.1930831
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
In this paper we report a combined experimental and theoretical study on the dynamics of the insertion reaction C(D-1)+D-2 at 15.5 kJ mol(-1) collision energy. Product angular and velocity distributions have been obtained in crossed beam experiments and quasiclassical trajectory (QCT) and rigorous statistical calculations have been performed on the recent and accurate ab initio potential energy surface of Bussery-Honvault, Honvault, and Launay at the energy of the experiment. The molecular-beam results have been simulated using the theoretical calculations. Good agreement between experiment and both QCT and statistical predictions is found. (C) 2005 American Institute of Physics.
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页数:11
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