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.
引用
收藏
页数:11
相关论文
共 67 条
[1]  
Alagia M, 1997, ISR J CHEM, V37, P329
[2]   Exploring the reaction dynamics of nitrogen atoms:: A combined crossed beam and theoretical study of N(2D)+D2→ND+D [J].
Alagia, M ;
Balucani, N ;
Cartechini, L ;
Casavecchia, P ;
Volpi, GG ;
Pederson, LA ;
Schatz, GC ;
Lendvay, G ;
Harding, LB ;
Hollebeek, T ;
Ho, TS ;
Rabitz, H .
JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (18) :8857-8860
[3]   Crossed molecular beams and quasiclassical trajectory studies of the reaction O(1D)+H2(D2) [J].
Alagia, M ;
Balucani, N ;
Cartechini, L ;
Casavecchia, P ;
van Kleef, EH ;
Volpi, GG ;
Kuntz, PJ ;
Sloan, JJ .
JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (16) :6698-6708
[4]   REACTIVE SCATTERING OF ATOMS AND RADICALS [J].
ALAGIA, M ;
BALUCANI, N ;
CASAVECCHIA, P ;
STRANGES, D ;
VOLPI, GG .
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1995, 91 (04) :575-596
[5]   The plane wave packet approach to quantum scattering theory [J].
Althorpe, SC .
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 2004, 23 (02) :219-251
[6]   Quantum scattering calculations on chemical reactions [J].
Althorpe, SC ;
Clary, DC .
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 2003, 54 :493-529
[7]   The O(1D)+H2 reaction at 56 meV collision energy:: A comparison between quantum mechanical, quasiclassical trajectory, and crossed beam results [J].
Aoiz, FJ ;
Bañares, L ;
Castillo, JF ;
Herrero, VJ ;
Martínez-Haya, B ;
Honvault, P ;
Launay, JM ;
Liu, X ;
Lin, JJ ;
Harich, SA ;
Wang, CC ;
Yang, X .
JOURNAL OF CHEMICAL PHYSICS, 2002, 116 (24) :10692-10703
[8]   Insertion and abstraction pathways in the reaction O(1D2)+H2→OH+H [J].
Aoiz, FJ ;
Bañares, L ;
Castillo, JF ;
Brouard, M ;
Denzer, W ;
Vallance, C ;
Honvault, P ;
Launay, JM ;
Dobbyn, AJ ;
Knowles, PJ .
PHYSICAL REVIEW LETTERS, 2001, 86 (09) :1729-1732
[9]   Recent results from quasiclassical trajectory computations of elementary chemical reactions [J].
Aoiz, FJ ;
Banares, L ;
Herrero, VJ .
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1998, 94 (17) :2483-2500
[10]   Dynamics of the O(1D) +D2 reaction:: a comparison between crossed molecular beam experiments and quasiclassical trajectory calculations on the lowest three potential energy surfaces [J].
Balucani, N ;
Casavecchia, P ;
Aoiz, FJ ;
Bañares, L ;
Castillo, JF ;
Herrero, VJ .
MOLECULAR PHYSICS, 2005, 103 (13) :1703-1714