An Extension of the Molecular Simulator GEMS to Calculate the Signal of Crossed Beam Experiments
作者： Antonio Laganá , Nadia Balucani , Stefano Crocchianti , Piergiorgio Casavecchia , Ernesto Garcia
DOI: 10.1007/978-3-642-21931-3_35
关键词:
摘要: By exploiting the potentialities of collaborative work and high throughput computing on grid platform recently deployed within European Grid Initiative made available to virtual organization COMPCHEM, it has been possible extend GEMS, a simulator molecular systems, reproduce in an ab initio fashion signal measured beam experiments. As case study crossed experiment measuring differential cross section OH(vOH = 0, jOH 0) + CO(vCO jCO → H CO2 reaction considered. The results calculations provide univocal evaluation accuracy potential energy surfaces proposed literature.
springer.com
acm.org
sci-hub.st 参考文章(48)
Minghui Yang, Dong H Zhang, Michael A Collins, Soo-Y Lee, None, Ab initio potential-energy surfaces for the reactions OH+H2↔H2O+H Journal of Chemical Physics. ,vol. 115, pp. 174- 178 ,(2001) , 10.1063/1.1372335
Antonio Laganà, Antonio Riganelli, Osvaldo Gervasi, On the Structuring of the Computational Chemistry Virtual Organization COMPCHEM Computational Science and Its Applications - ICCSA 2006. ,vol. 3980, pp. 665- 674 ,(2006) , 10.1007/11751540_70
J. N. Murrell, Molecular Potential Energy Functions ,(1985)
Nadia Balucani, Giovanni Capozza, Enrico Segoloni, Andrea Russo, Rolf Bobbenkamp, Piergiorgio Casavecchia, Tomas Gonzalez-Lezana, Edward J. Rackham, Luis Bañares, F. Javier Aoiz, Dynamics of the C(D1)+D2 reaction: A comparison of crossed molecular-beam experiments with quasiclassical trajectory and accurate statistical calculations Journal of Chemical Physics. ,vol. 122, pp. 234309- ,(2005) , 10.1063/1.1930831
Dmitry M. Medvedev, Stephen K. Gray, Evelyn M. Goldfield, Matthew J. Lakin, Diego Troya, George C. Schatz, Quantum wave packet and quasiclassical trajectory studies of OH+CO: influence of the reactant channel well on thermal rate constants. Journal of Chemical Physics. ,vol. 120, pp. 1231- 1238 ,(2004) , 10.1063/1.1632901
Matthew J. Lakin, Diego Troya, George C. Schatz, Lawrence B. Harding, A quasiclassical trajectory study of the reaction OH+CO→H+CO2 Journal of Chemical Physics. ,vol. 119, pp. 5848- 5859 ,(2003) , 10.1063/1.1602061
Drew A McCormack, Geert-Jan Kroes, Full-dimensional quantal initial state-selected reaction probabilities (J=0) for the reaction OH(v=0,j=0)+CO(v=0,j=0)→CO2+H Chemical Physics Letters. ,vol. 352, pp. 281- 287 ,(2002) , 10.1016/S0009-2614(01)01458-0
Gert D. Billing, J. T. Muckerman, H. G. Yu, Vibrational energy transfer and reactivity in HO+CO collisions The Journal of Chemical Physics. ,vol. 117, pp. 4755- 4760 ,(2002) , 10.1063/1.1496474
Nadia Balucani, Giovanni Capozza, Laura Cartechini, Astrid Bergeat, Rolf Bobbenkamp, Piergiorgio Casavecchia, F. Javier Aoiz, Luis Bañares, Pascal Honvault, Béatrice Bussery-Honvault, Jean-Michel Launay, Dynamics of the insertion reaction C(1D)+ H2: A comparison of crossed molecular beam experiments with quasiclassical trajectory and quantum mechanical scattering calculations Physical Chemistry Chemical Physics. ,vol. 6, pp. 4957- 4967 ,(2004) , 10.1039/B409327E
Hua-Gen Yu, James T Muckerman, Trevor J Sears, A theoretical study of the potential energy surface for the reaction OH+CO→H+CO2 Chemical Physics Letters. ,vol. 349, pp. 547- 554 ,(2001) , 10.1016/S0009-2614(01)01238-6