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Nonadiabatic Monte Carlo simulation of H \documentclass{article}\pagestyle{empty}\begin{document}$^{+}_{3}$\end{document} and H 3
Author(s) -
Yoshimoto T.,
Yoshinaga A.,
Yamada A.,
Ohta Y.,
Nishikawa K.
Publication year - 2000
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/1097-461x(2000)80:4/5<907::aid-qua40>3.0.co;2-#
Subject(s) - monte carlo method , dissociation (chemistry) , quantum monte carlo , diffusion monte carlo , physics , statistical physics , electron , molecule , diffusion , ion , function (biology) , chemistry , atomic physics , monte carlo molecular modeling , quantum mechanics , markov chain monte carlo , mathematics , statistics , evolutionary biology , biology
In this study, we apply a nonadiabatic Green's function Monte Carlo method, where both electrons and nuclei of the system are treated equivalently within the quantum theory to molecular systems. We first apply this method to the H \documentclass{article}\pagestyle{empty}\begin{document}$^{+}_{3}$\end{document} ion. The initial nuclear configuration was assumed to be the collinear shape. The nuclear configuration then changes gradually as the simulation step increases, and we finally obtain the stable triangle configuration. We also simulate the H 3 molecule with the D 3 h initial configuration and studied the dissociation process of the H 3 molecule in detail. Finally, we apply the diffusion Monte Carlo method to the same system and analyze the similar results from a different point of view. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 80: 907–915, 2000