RT Journal Article
T1 An Approach to Global Rovibrational Analysis Based on Anharmonic Ladder Operators: Application to Hydrogen Selenide (H80 2 Se)
A1 Álvarez Bajo, Osiris
A1 Carvajal Zaera, Miguel
A1 Pérez Bernal, Francisco
AB An algebraic approach to perform global rovibrational analysis of molecular spectra is presented. The approach combines the onedimensionallimit of the vibron model with rotational degrees of freedom. The model is based on the expression of the phase spaceHamiltonian in terms of anharmonic ladder operators and the use of a symmetry-adapted basis set given by the linear combinationof products of local vibrational and rotational wavefunctions. As an example we model the rovibrational spectra of a bent triatomicmolecule, providing a global analysis for vibrational bands up to polyad 12 and Jmax=5 of Hydrogen Selenide (H2Se). Satisfactoryfits of vibrational and rovibrational energies are obtained. A prediction of 2579 rovibrational energies up to J ≤ 5 and polyad 12for the 140 lowest vibrational bands is also obtained. A possible extension of the model to reach spectroscopic quality results inlarger molecular systems is also given.
PB Elsevier
SN 0301-0104
YR 2012
FD 2012-01
LK http://hdl.handle.net/10272/6566
UL http://hdl.handle.net/10272/6566
LA eng
NO Álvarez Bajo, O., Carvajal Zaera, M., Pérez Bernal, F.: "An Approach to Global Rovibrational Analysis Based on Anharmonic Ladder Operators: Application to Hydrogen Selenide (H80 2 Se)". Chemical Physics. Vol. 392, n.1, pág. 63-70 (2012). ISSN  0301-0104
DS Repositorio Institucional de la Universidad de Huelva
RD 19 jun 2026