dorsal/arxiv
View SchemaLow-energy unphysical saddle in polynomial molecular potentials
| Authors | Alessio Del Monte, Nicola Manini, Luca G. Molinari, Gian Paolo Brivio |
|---|---|
| Categories | |
| ArXiv ID | physics/0311016 |
| URL | https://arxiv.org/abs/physics/0311016 |
| DOI | 10.1080/00268970412331332114 |
| Journal | Molecular Physics, Vol.103, n. 5, (2005) 689-696 |
| License | http://arxiv.org/licenses/nonexclusive-distrib/1.0/ |
Abstract
Vibrational spectra of polyatomic molecules are often obtained from a polynomial expansion of the adiabatic potential around a minimum. For several molecules, we show that such an approximation displays an unphysical saddle point of comparatively small energy, leading to a region where the potential is negative and unbounded. This poses an upper limit for a reliable evaluation of vibrational levels. We argue that the presence of such saddle points is general.
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"abstract": "Vibrational spectra of polyatomic molecules are often obtained from a\npolynomial expansion of the adiabatic potential around a minimum. For several\nmolecules, we show that such an approximation displays an unphysical saddle\npoint of comparatively small energy, leading to a region where the potential is\nnegative and unbounded. This poses an upper limit for a reliable evaluation of\nvibrational levels. We argue that the presence of such saddle points is\ngeneral.",
"arxiv_id": "physics/0311016",
"authors": [
"Alessio Del Monte",
"Nicola Manini",
"Luca G. Molinari",
"Gian Paolo Brivio"
],
"categories": [
"physics.chem-ph",
"cond-mat"
],
"doi": "10.1080/00268970412331332114",
"journal_ref": "Molecular Physics, Vol.103, n. 5, (2005) 689-696",
"license": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
"title": "Low-energy unphysical saddle in polynomial molecular potentials",
"url": "https://arxiv.org/abs/physics/0311016"
},
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