| Author | dc.contributor.author | Inostroza, N. | |
| Author | dc.contributor.author | Letelier Domínguez, Jorge | es_CL |
| Author | dc.contributor.author | Senent, M. L. | es_CL |
| Admission date | dc.date.accessioned | 2010-06-18T19:11:19Z | |
| Available date | dc.date.available | 2010-06-18T19:11:19Z | |
| Publication date | dc.date.issued | 2010 | |
| Cita de ítem | dc.identifier.citation | Journal of Molecular Structure: THEOCHEM 947 (2010) 40–44 | en_US |
| Identifier | dc.identifier.other | doi:10.1016/j.theochem.2010.01.037 | |
| Identifier | dc.identifier.uri | https://repositorio.uchile.cl/handle/2250/125358 | |
| Abstract | dc.description.abstract | 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. | en_US |
| Patrocinador | dc.description.sponsorship | 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. | en_US |
| Lenguage | dc.language.iso | en | en_US |
| Publisher | dc.publisher | ELSEVIER | en_US |
| Keywords | dc.subject | HCl | en_US |
| Título | dc.title | On the numerical determination of Dunham’s coefficients: An application to X1R+HCl isotopomers | en_US |
| Document type | dc.type | Artículo de revista | |
