RT Journal Article
T1 A theoretical-spectroscopy, ab-initio-based study of the electronic ground state of 121SbH3
A1 Yurchenko, Sergei N.
A1 Carvajal Zaera, Miguel
A1 Yachmenev, Andrey
A1 Thiel, Walter
A1 Jensen, Per
K1 Espectroscopia molecular
AB For the stibine isotopologue (SbH3)-Sb-121, we report improved theoretical calculations of the vibrational energies below 8000 cm- and simulations of the rovibrational spectrum in the 0-8000 cm(-1) region. The calculations are based on a refined ab initio potential energy surface and on a new dipole moment surface obtained at the coupled cluster CCSD(T) level. The theoretical results are compared with the available experimental data in order to validate the ab initio surfaces and the TROVE computational method [Yurchenko SN, Thiel vv, Jensen P.J mol Spectrosc 2007;245:126-40] for calculating rovibrational energies and simulating rovibrational spectra of arbitrary molecules in isolated electronic states. A number of predicted vibrational energies of (SbH3)-Sb-121 are provided in order to stimulate new experimental investigations of stibine. The localmode character of the vibrations in stibine is demonstrated through an analysis of the results in terms of local-mode theory
PB Elsevier
SN 0022-4073
YR 2010
FD 2010
LK http://hdl.handle.net/10272/5403
UL http://hdl.handle.net/10272/5403
LA eng
NO Yurchenko, S.N., Carvajal Zaera, M.,  Yachmenev, A., Thiel, W., Jensen, P.: "A theoretical-spectroscopy, ab-initio-based study of the electronic ground state of 121SbH3". Journal of Quantitative Spectroscopy & Radiative Transfer. V. 11, nº 15,  p. 2279-2290 (2010). ISSN 0022-4073
DS Repositorio Institucional de la Universidad de Huelva
RD 30 may 2026