Semiclassical basis sets for the computation of molecular vibrational states
Entity
UAM. Departamento de QuímicaPublisher
American Institute of Physics Inc.Date
2017-01-05Citation
10.1063/1.4973376
Journal of Chemical Physics 146.1 (2017): 014107
ISSN
0021-9606 (print); 1089-7690 (online)DOI
10.1063/1.4973376Funded by
We acknowledge financial support of the Spanish Ministry of Economy and Competitiveness (MINECO) under Contract Nos. MTM2012-39101 and MTM2015-63914-P and ICMAT Severo Ochoa under Contract No. SEV-2015-0554Project
Gobierno de España. MTM2012-39101; Gobierno de España. MTM2015-63914-P; Gobierno de España. SEV-2015-0554Editor's Version
http://dx.doi.org/10.1063/1.4973376Subjects
Basis sets; Eigenstates; Localized wave functions; Molecular systems; Vibrational state; QuímicaRights
© 2017 Author(s)Abstract
In this paper, we extend a method recently reported [F. Revuelta et al., Phys. Rev. E 87, 042921 (2013)] for the calculation of the eigenstates of classically highly chaotic systems to cases of mixed dynamics, i.e., those presenting regular and irregular motions at the same energy. The efficiency of the method, which is based on the use of a semiclassical basis set of localized wave functions, is demonstrated by applying it to the determination of the vibrational states of a realistic molecular system, namely, the LiCN molecule
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Google Scholar:Revuelta, F.
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Vergini, E. G.
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Benito, R. M.
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Borondo, Florentino
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