An approach to global rovibrational analysis based on anharmonic ladder operators: Application to Hydrogen Selenide H 2/ 80 Se

Alvarez-Bajo O. Carvajal M. Pérez-Bernal F.
Chemical Physics
Doi 10.1016/j.chemphys.2011.09.027
Volumen 392 páginas 63 - 70
2012-01-02
Citas: 6
Abstract
An algebraic approach to perform global rovibrational analysis of molecular spectra is presented. The approach combines the one-dimensional limit of the vibron model with rotational degrees of freedom. The model is based on the expression of the phase space Hamiltonian in terms of anharmonic ladder operators and the use of a symmetry-adapted basis set given by the linear combination of products of local vibrational and rotational wavefunctions. As an example we model the rovibrational spectra of a bent triatomic molecule, providing a global analysis for vibrational bands up to polyad 12 and J max = 5 of Hydrogen Selenide (H 2Se). Satisfactory fits of vibrational and rovibrational energies are obtained. A prediction of 2579 rovibrational energies up to J ? 5 and polyad 12 for the 140 lowest vibrational bands is also obtained. A possible extension of the model to reach spectroscopic quality results in larger molecular systems is also given. © 2011 Elsevier B.V. All rights reserved.
Algebraic model, H 2Se, Hydrogen Selenide, Rovibrational spectra, Variational calculation
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