Effect of vibrational and rotational excitation on the stereodynamics of the C(1D) + H2 (v, j) → CH plus H reaction

被引:0
作者
Kang, Li-hua [1 ]
Zhang, Shan-zheng [1 ]
Zhu, Mingyuan [1 ]
Dai, Bin [1 ]
机构
[1] Shihezi Univ, Key Lab Green Proc Chem Engn Xinjiang Bingtuan, Sch Chem & Chem Engn, Shihezi 832003, Xinjiang, Peoples R China
来源
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE | 2011年 / 89卷 / 10期
关键词
quasi-classical trajectory; potential energy surface; stereodynamics; QUANTUM WAVE-PACKET; ANGULAR-MOMENTUM POLARIZATION; POTENTIAL-ENERGY SURFACE; INITIATED BIMOLECULAR REACTIONS; CROSSED MOLECULAR-BEAM; CHEMICAL-REACTIONS; PRODUCT POLARIZATION; STATISTICAL-THEORY; SCATTERING-ANGLE; RATE CONSTANTS;
D O I
10.1139/V11-098
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The stereodynamics of the title reaction on the ab initio(1)A' potential energy surface (PES) (B. Bussery-Honvault, P. Honvault, and J.-M. Launay. 2001. J. Chem. Phys. 115: 10701) at a collision energy of 16 kJ/mol have been studied using quasi-classical trajectory (QCT) method. Vector properties including angular momentum alignment parameters and four polarization-dependent differential cross sections (PDDCS) of the product CH are presented. Furthermore, the influence of reagent. vibrational and rotational excitations on the product vector properties have also been studied in the present work. The calculated results indicate that the angle distributions of the CH product are mainly dominated by backward-forward scattering.
引用
收藏
页码:1283 / 1288
页数:6
相关论文
共 38 条
[1]  
[Anonymous], 1979, ATOM MOL COLLISION T, DOI DOI 10.1007/978-1-4613-2913-8_16
[2]  
[Anonymous], 1985, Theory of Chemical Reaction Dynamics
[3]   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
[4]   Product rotational polarization in photon-initiated bimolecular reactions [J].
Aoiz, FJ ;
Brouard, M ;
Enriquez, PA .
JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (12) :4964-4982
[5]   Dynamics of the C(1D)+D2 reaction:: A comparison of crossed molecular-beam experiments with quasiclassical trajectory and accurate statistical calculations -: art. no. 234309 [J].
Balucani, N ;
Capozza, G ;
Segoloni, E ;
Russo, A ;
Bobbenkamp, R ;
Casavecchia, P ;
Gonzalez-Lezana, T ;
Rackham, EJ ;
Bañares, L ;
Aoiz, FJ .
JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (23)
[6]   Dynamics of the insertion reaction C(1D)+H2:: A comparison of crossed molecular beam experiments with quasiclassical trajectory and quantum mechanical scattering calculations [J].
Balucani, N ;
Capozza, G ;
Cartechini, L ;
Bergeat, A ;
Bobbenkamp, R ;
Casavecchia, P ;
Aoiz, FJ ;
Bañares, L ;
Honvault, P ;
Bussery-Honvault, B ;
Launay, JM .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2004, 6 (21) :4957-4967
[7]   Quasi-classical trajectory calculations on a fast analytic potential energy surface for the C(1D)+H2 reaction [J].
Bañares, L ;
Aoiz, FJ ;
Vázquez, SA ;
Ho, TS ;
Rabitz, H .
CHEMICAL PHYSICS LETTERS, 2003, 374 (3-4) :243-251
[8]   Quantum mechanical and quasi-classical trajectory study of the C(1D)+H2 reaction dynamics [J].
Bañares, L ;
Aoiz, FJ ;
Honvault, P ;
Bussery-Honvault, B ;
Launay, JM .
JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (02) :565-568
[9]   A crossed-beam study of the reaction C(1D)+H2(X1Σ+,υ=0)→CH(X2Π,υ′)+H(2S) [J].
Bergeat, A ;
Cartechini, L ;
Balucani, N ;
Capozza, G ;
Phillips, LF ;
Casavecchia, P ;
Volpi, GG ;
Bonnet, L ;
Rayez, JC .
CHEMICAL PHYSICS LETTERS, 2000, 327 (3-4) :197-202
[10]   MONTE-CARLO TRAJECTORIES - ALIGNMENT OF HBR ROTATIONAL ANGULAR-MOMENTUM AS A FUNCTION OF SCATTERING ANGLE FOR REACTION H+BR2-]HBR+BR [J].
BLAIS, NC ;
TRUHLAR, DG .
JOURNAL OF CHEMICAL PHYSICS, 1977, 67 (04) :1540-1546