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
相关论文
共 50 条
  • [1] On the semiclassical initial value calculation of thermal rate coefficients for the N+N2 reaction
    Lago, N. Faginas
    Lagana, A.
    Gargano, R.
    Barreto, P. R. P.
    JOURNAL OF CHEMICAL PHYSICS, 2006, 125 (11):
  • [2] Thermal rate coefficients for the N+N2 reaction:: Quasiclassical, semiclassical and quantum calculations
    Lago, NF
    Laganà, A
    Garcia, E
    Gimenez, X
    COMPUTATIONAL SCIENCE AND ITS APPLICATIONS - ICCSA 2005, PT 1, 2005, 3480 : 1083 - 1092
  • [3] Full dimensional quantum versus semiclassical reactivity for the bent transition state reaction N + N2
    Faginas, Noelia
    Huarte-Larranaga, Fermin
    Lagana, Antonio
    CHEMICAL PHYSICS LETTERS, 2008, 464 (4-6) : 249 - 255
  • [4] A Grid Implementation of Direct Semiclassical Calculations of Rate Coefficients
    Costantini, Alessandro
    Lago, Noelia Faginas
    Lagana, Antonio
    Huarte-Larranaga, Fermin
    COMPUTATIONAL SCIENCE AND ITS APPLICATIONS - ICCSA 2009, PT II, 2009, 5593 : 93 - +
  • [5] Rate coefficients for resonant vibrational excitation of N2
    Ristic, M.
    Poparic, G. B.
    Belic, D. S.
    CHEMICAL PHYSICS, 2007, 331 (2-3) : 410 - 416
  • [6] Rate coefficients for electron impact excitation of N2
    Vojnovic, M.
    Popovic, M.
    Ristic, M. M.
    Vicic, M. D.
    Poparic, G. B.
    CHEMICAL PHYSICS, 2015, 463 : 38 - 46
  • [7] Quantum mechanical and semiclassical studies of N + N2 collisions and their application to thermalization of fast N atoms
    J Chem Phys, 3 (943):
  • [8] Thermal rate coefficients in collinear versus bent transition state reactions: the N + N2 case study
    Lagana, Antonio
    Lago, Noelia Faginas
    Rampino, Sergio
    Huarte-Larranaga, Fermin
    Garcia, Ernesto
    PHYSICA SCRIPTA, 2008, 78 (05)
  • [9] VV-RATE AND VT-RATE COEFFICIENTS IN N2 BY A QUANTUM-CLASSICAL MODEL
    BILLING, GD
    FISHER, ER
    CHEMICAL PHYSICS, 1979, 43 (03) : 395 - 401
  • [10] An Algebraic Approach to the Collinear Collision N2 + N2 in the Semiclassical Approximation
    Santiago, R. D.
    Alvarez-Bajo, O.
    Arias, J. M.
    Gomez-Camacho, J.
    Lemus, R.
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2012, 112 (01) : 16 - 27
12345