dorsal/arxiv
View SchemaVibrational spectrum of the H5+ molecule using quantum Monte Carlo
| Authors | Washington Barbosa da Silva, Luiz Roncaratti, Geraldo Magela e Silva, Paulo Hora Acioli |
|---|---|
| Categories | |
| ArXiv ID | physics/0601209 |
| URL | https://arxiv.org/abs/physics/0601209 |
Abstract
In this article we present a caracterization of the vibrational spectrum of the H5+ molecule using the correlation function quantum Monte Carlo (CFQMC) method and a genetic algorithm study of the topology of the potential energy surface used in this work. The vibrational modes associated with the H3+ - H2 torsion and stretching posses very flat minima. As a consequence the fundamental frequencies corresponding to these modes are poorly described in the harmonic approximation. The vibrational frequencies obtained in this work are in good agreement with the available experimental data as well as other computational methods found in literature. In our genetic algorithm study of the potential energy surface using cartesian coordinates we have found some unexpected minima. A careful analysis shows that some of these minima are described by the same curviliniar coordinates in which the potential is described. However, they represent nonequivalent molecular geometries.
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"abstract": "In this article we present a caracterization of the vibrational spectrum of\nthe H5+ molecule using the correlation function quantum Monte Carlo (CFQMC)\nmethod and a genetic algorithm study of the topology of the potential energy\nsurface used in this work. The vibrational modes associated with the H3+ - H2\ntorsion and stretching posses very flat minima. As a consequence the\nfundamental frequencies corresponding to these modes are poorly described in\nthe harmonic approximation. The vibrational frequencies obtained in this work\nare in good agreement with the available experimental data as well as other\ncomputational methods found in literature. In our genetic algorithm study of\nthe potential energy surface using cartesian coordinates we have found some\nunexpected minima. A careful analysis shows that some of these minima are\ndescribed by the same curviliniar coordinates in which the potential is\ndescribed. However, they represent nonequivalent molecular geometries.",
"arxiv_id": "physics/0601209",
"authors": [
"Washington Barbosa da Silva",
"Luiz Roncaratti",
"Geraldo Magela e Silva",
"Paulo Hora Acioli"
],
"categories": [
"physics.chem-ph",
"physics.atm-clus"
],
"title": "Vibrational spectrum of the H5+ molecule using quantum Monte Carlo",
"url": "https://arxiv.org/abs/physics/0601209"
},
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