State-to-State Reactive Scattering by Quantum Wavepacket Method

被引:0
作者
Sun Zhigang [1 ]
Zhang Donghui [1 ]
机构
[1] Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
关键词
quantum wavepacket; product-state resolved; reactive scattering; reactive dynamics; WAVE-PACKET APPROACH; SCHRODINGER-EQUATION; CROSS-SECTIONS; REACTION PROBABILITIES; DYNAMICS; APPROXIMATION; FORMULATION; COLLISIONS;
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The studies of gaseous reactive scattering dynamics by quantum wave packet method, especially at product-states resolved level, are reviewed. The current numerical methods for extracting product-states resolved attributives using quantum wave packet method are discussed. This theory now can present detailed and accurate predictions on the dynamics and kinetics of reactions containing three or four atoms. Several typical reactive scattering systems which have been studied using quantum wave packet method at product-states resolved level are briefed.
引用
收藏
页码:1153 / 1165
页数:13
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共 71 条
[1]   Theoretical study of the validity of the Born-Oppenheimer approximation in the Cl+H2→HCl+H reaction [J].
Alexander, MH ;
Capecchi, G ;
Werner, HJ .
SCIENCE, 2002, 296 (5568) :715-718
[2]   An investigation of the F+H2 reaction based on a full ab initio description of the open-shell character of the F(2P) atom [J].
Alexander, MH ;
Manolopoulos, DE ;
Werner, HJ .
JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (24) :11084-11100
[3]   Quantum wavepacket method for state-to-state reactive cross sections [J].
Althorpe, SC .
JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (04) :1601-1616
[4]   Further partitioning of the reactant-product decoupling equations of state-to-state reactive scattering and their solution by the time-independent wave-packet method [J].
Althorpe, SC ;
Kouri, DJ ;
Hoffman, DK .
JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (19) :7816-7824
[5]   EXPONENTIAL SPLIT OPERATOR METHODS FOR SOLVING COUPLED TIME-DEPENDENT SCHRODINGER-EQUATIONS [J].
BANDRAUK, AD ;
SHEN, H .
JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (02) :1185-1193
[6]   Practical symplectic partitioned Runge-Kutta and Runge-Kutta-Nystrom methods [J].
Blanes, S ;
Moan, PC .
JOURNAL OF COMPUTATIONAL AND APPLIED MATHEMATICS, 2002, 142 (02) :313-330
[7]   Evolution of quantum system in order domain of Chebyshev operator [J].
Chen, RQ ;
Guo, H .
JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (09) :3569-3578
[8]   Nonadiabatic effects in the H+H2 exchange reaction: Accurate quantum dynamics calculations at a state-to-state level [J].
Chu, Tian-Shu ;
Han, Ke-Li ;
Hankel, Marlies ;
Balint-Kurti, Gabriel G. ;
Kuppermann, Aron ;
Abrol, Ravinder .
JOURNAL OF CHEMICAL PHYSICS, 2009, 130 (14)
[9]   State-to-state reactive scattering in six dimensions using reactant-product decoupling: OH + H2 → H2O + H (J=0) [J].
Cvitas, Marko T. ;
Althorpe, Stuart C. .
JOURNAL OF CHEMICAL PHYSICS, 2011, 134 (02)
[10]   Time-dependent wave packet approach to state-to-state reactive scattering and application to H+O-2 reaction [J].
Dai, JQ ;
Zhang, JZH .
JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (17) :6898-6903