A theoretical study of the spectroscopy of HOBr and its deuterated isotopomer is presented. Highly accurate ab initio potential energy and dipole moment surfaces have been determined at the multireference configuration interaction level of theory, with large triple-ζ quality basis sets. From the analytic expression of the PES, a quartic anharmonic force field is derived, which, after a little empirical adjustment on the harmonic part, is used to evaluate spectroscopic parameters by means of standard perturbative formulae. Comparisons with experiment and previous computations are made.

Palmieri P., Puzzarini C., Tarroni R. (1996). The potential energy and dipole moment surfaces of HOBr. CHEMICAL PHYSICS LETTERS, 256(4-5), 409-416 [10.1016/0009-2614(96)00482-4].

The potential energy and dipole moment surfaces of HOBr

Palmieri P.;Puzzarini C.;Tarroni R.
1996

Abstract

A theoretical study of the spectroscopy of HOBr and its deuterated isotopomer is presented. Highly accurate ab initio potential energy and dipole moment surfaces have been determined at the multireference configuration interaction level of theory, with large triple-ζ quality basis sets. From the analytic expression of the PES, a quartic anharmonic force field is derived, which, after a little empirical adjustment on the harmonic part, is used to evaluate spectroscopic parameters by means of standard perturbative formulae. Comparisons with experiment and previous computations are made.
1996
Palmieri P., Puzzarini C., Tarroni R. (1996). The potential energy and dipole moment surfaces of HOBr. CHEMICAL PHYSICS LETTERS, 256(4-5), 409-416 [10.1016/0009-2614(96)00482-4].
Palmieri P.; Puzzarini C.; Tarroni R.
File in questo prodotto:
Eventuali allegati, non sono esposti

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/961597
 Attenzione

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo

Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 16
  • ???jsp.display-item.citation.isi??? 19
social impact