Quantum and classical study of vibrational states of H       +    2     and H       +    3     molecules | Zendy

Silva Washington B. | Zendy; Corrêa Eberth de A. | Zendy; Acioli Paulo H. | Zendy; Gargano Ricardo | Zendy

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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

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