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Blueshifts of the B ← X excitation spectra of He 79 Br 2 using a DIM-based potential

AuthorsBuchachenko, Alexei A.; González-Lezana, Tomás ; Hernández, Marta I. ; Lara Castells, María Pilar de ; Delgado Barrio, Gerardo ; Villarreal, Pablo
Issue Date2000
CitationChemical Physics Letters 318: 578- 584 (2000)
AbstractA first-order diatomics-in-molecule potential energy surface (PES) for the excited B state of the HeBr2 Van der Waals complex is implemented for the calculation of its B←X vibronic spectra at high vibrational excitations v of the Br2(B) fragment. The parameters of the PES, which should describe true He-Br interactions, are determined empirically. It is found that three-body interactions included in the model markedly change the topological properties of the PES with respect to a simple pairwise one. In particular, they are responsible for the decrease of the frequency shift at v>33 observed experimentally. Better agreement with the experimental spectrum is also attained at very high vibrational excitations where the effects of intramolecular vibrational relaxation are essential. 2000 Elsevier Science B.V. All rights reserved.
Identifiersdoi: 10.1016/S0009-2614(99)01452-9
issn: 0009-2614
Appears in Collections:(CFMAC-IFF) Artículos
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