Direct Calculation of the Rate Coefficients on the Grid: Exact Quantum Versus Semiclassical Results for N + N2

被引：7
|
作者：
Faginas-Lago, Noelia [1 ]
Costantini, Alessandro [1 ]
Huarte-Larranaga, Fermin [2 ,3 ]
机构：
[1] Univ Perugia, Dipartimento Chim, I-06100 Perugia, Italy
[2] Univ Barcelona, Comp Simulat & Modeling CoSMo Lab, Barcelona, Spain
[3] Univ Barcelona, Inst Quim Teor, Barcelona, Spain
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2010年 / 110卷 / 02期
关键词：
grid computing; MCTDH method; SC-IVR method; THERMAL RATE CONSTANTS; FULL-DIMENSIONAL QUANTUM; TRANSITION-STATE; ITERATIVE DIAGONALIZATION; MECHANICAL CALCULATION; TIME; DYNAMICS; ACCURATE; WAVEPACKETS; OPERATORS;
D O I：
10.1002/qua.22273
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：
A detailed description of the theoretical and computational machineries used to apply quantum and semiclassical direct approaches to the calculation of atom-diatom reaction rate coefficients using the production computing grid of EGEE is given. Specific results of an extended computational campaign on N + N-2 are reported. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 110: 422-431, 2010
引用
收藏
页码：422 / 431
页数：10
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