Classical treatment of molecular collisions:: striking improvement of the description of recoil energy distributions using Gaussian weighted trajectories

被引:25
作者
Gonzalez-Martinez, M. L.
Bonnet, L.
Larregaray, P.
Rayez, J. -C.
机构
[1] Univ Bordeaux 1, Lab Physicochim Mol, F-33405 Talence, France
[2] Inst Super Tecnol & Ciencias Aplicadas, Dept Fis Gen & Matemat, Havana 6163, Cuba
关键词
D O I
10.1063/1.2435716
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
The Gaussian weighting (GW) procedure, recently used in the classical treatment of molecular collisions, is a practical way of taking into account quantization of product vibrational actions. The goal of this brief communication is to show that the GW procedure may drastically improve the predictions of the recoil energy distribution between final fragments, an observable frequently measured in molecular beam experiments. (c) 2007 American Institute of Physics.
引用
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页数:2
相关论文
共 18 条
[1]   Quasi-classical trajectory simulations of C+NO crossed molecular beam experiments [J].
Andersson, S ;
Markovic, N ;
Nyman, G .
CHEMICAL PHYSICS, 2000, 259 (01) :99-108
[2]  
[Anonymous], 1991, Semiclassical Mechanics with Molecular Applications
[3]  
[Anonymous], 2005, MOL REACTION DYNAMIC, DOI DOI 10.1017/CBO9780511614125
[4]   Dynamics of insertion reactions of H2 molecules with excited atoms [J].
Aoiz, F. J. ;
Banares, L. ;
Herrero, V. J. .
JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110 (46) :12546-12565
[5]   The H+H2 reactive system.: Progress in the study of the dynamics of the simplest reaction [J].
Aoiz, FJ ;
Bañares, L ;
Herrero, VJ .
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 2005, 24 (01) :119-190
[6]   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
[7]   Gaussian weighting in the quasiclassical trajectory method [J].
Bonnet, L ;
Rayez, JC .
CHEMICAL PHYSICS LETTERS, 2004, 397 (1-3) :106-109
[8]   Quasiclassical trajectory method for molecular scattering processes: necessity of a weighted binning approach [J].
Bonnet, L ;
Rayez, JC .
CHEMICAL PHYSICS LETTERS, 1997, 277 (1-3) :183-190
[9]   Photodissociation of triplet and singlet states of the CCO radical [J].
Choi, H ;
Mordaunt, DH ;
Bise, RT ;
Taylor, TR ;
Neumark, DM .
JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (10) :4070-4078
[10]   Crossed-beam studies on the dynamics of the C+C2H2 interstellar reaction leading to linear and cyclic C3H+H and C3+H2 [J].
Costes, Michel ;
Daugey, Nicolas ;
Naulin, Christian ;
Bergeat, Astrid ;
Leonori, Francesca ;
Segoloni, Enrico ;
Petrucci, Raffaele ;
Balucani, Nadia ;
Casavecchia, Piergiorgio .
FARADAY DISCUSSIONS, 2006, 133 :157-176