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

页码：422 / 431

页数：10

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