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Quantum and classical study of vibrational states of H + 2 and H + 3 molecules
Author(s) -
Silva Washington B.,
Corrêa Eberth de A.,
Acioli Paulo H.,
Gargano Ricardo
Publication year - 2003
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/qua.10665
Subject(s) - anharmonicity , quantum , quantum monte carlo , physics , monte carlo method , work (physics) , molecule , quantum chemistry , statistical physics , quantum mechanics , function (biology) , mathematics , statistics , supramolecular chemistry , evolutionary biology , biology
In this work, we present calculations of the vibrational energy levels of the H + 2and H + 3systems using the correlation function quantum Monte Carlo (CFQMC) and normal model analysis. The classical results are a qualitative first approximation of the normal modes. The results of the CFQMC calculations show the importance of the quantum effects as well as anharmonicity in these systems. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 95: 149–152, 2003