Vibrational calculation for the HOCO radical and the cis-HOCO anion - Archive ouverte HAL
Article Dans Une Revue The Journal of Chemical Physics Année : 2012

Vibrational calculation for the HOCO radical and the cis-HOCO anion

Résumé

We present numerically exact vibrational transitions for trans-HOCO, cis-HOCO, and cis-HOCO− for the quartic force fields of Fortenberry et al. [J. Chem. Phys. 135, 134301 (2011); 135, 214303 (2011)], obtained by means of a computational strategy based on the discrete variable representation. Several adiabatic projection schemes have been employed to characterize the vibrational levels and to study the relevance of the intermode coupling (vibrational mixing). Our results help to clear up a large discrepancy between previously reported vibrational perturbation theory and vibrational configuration interaction predictions for the torsional frequency.
Fichier principal
Vignette du fichier
JChemPhys_137_014306.pdf (502.05 Ko) Télécharger le fichier
Origine Fichiers éditeurs autorisés sur une archive ouverte
Loading...

Dates et versions

hal-00750630 , version 1 (12-11-2012)

Identifiants

  • HAL Id : hal-00750630 , version 1

Citer

M. Mladenovic. Vibrational calculation for the HOCO radical and the cis-HOCO anion. The Journal of Chemical Physics, 2012, 137 (1), pp.014306. ⟨hal-00750630⟩
76 Consultations
266 Téléchargements

Partager

More