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| DOI | 10.1016/J.THEOCHEM.2010.01.037 | ||||
| Año | 2010 | ||||
| Tipo | artículo de investigación |
Citas Totales
Autores Afiliación Chile
Instituciones Chile
% Participación
Internacional
Autores
Afiliación Extranjera
Instituciones
Extranjeras
Rovibrational transition energies of the centrifugally distorted oscillator for the manifold of the HCl isotopomers are computed by means of an efficient variational-numerical method. The starting points are the potential energy surface determined using highly correlated ab initio calculations (RCCSD(T). MRCI+Q) and the aug-cc-pV6Z and the aug-cc-pCV5Z basis sets. From these data, it is shown how to calculate the mechanical and spectroscopic parameters corresponding to the ground electronic state of the diatomic molecule as well as the coefficients for the Dunham expansion. The relevance of the electronic correlation for an accurate description of the system and the effect of the core correlation are also discussed. (C) 2010 Elsevier B.V. All rights reserved.
| Ord. | Autor | Género | Institución - País |
|---|---|---|---|
| 1 | Inostroza Pino, Natalia | Mujer |
CSIC - España
CSIC - Instituto de Estructura de la Materia (IEM) - España |
| 2 | LETELIER-DOMINGUEZ, JORGE RICARDO | Hombre |
Universidad de Chile - Chile
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| 3 | Senent, M. L. | Mujer |
CSIC - España
CSIC - Instituto de Estructura de la Materia (IEM) - España |
| Fuente |
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| Ministerio de Ciencia e Innovación |
| Ministerio de Ciencia e Innovación |
| MICINN (Spain) |
| MAEC-AECI |
| Agradecimiento |
|---|
| M.L. Senent and N. Inostroza acknowledge the MICINN (Spain) for the Grant No. AYA2008-00446. N. Inostroza acknowledges the fellowships MAEC-AECI. The authors acknowledge the "Centro de Supercomputacion de Galicia, CESGA" for computing facilities. |
| M.L. Senent and N. Inostroza acknowledge the MICINN (Spain) for the Grant No. AYA2008-00446 . N. Inostroza acknowledges the fellowships MAEC-AECI. The authors acknowledge the “Centro de Supercomputación de Galicia, CESGA” for computing facilities. |