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

A. A. Buchachenko, T. González-Lezana, M. I. Hernández, M. P. De Lara Castells, G. Delgado-Barrio, P. Villarreal

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13 Citations (Scopus)


A 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.

Original languageEnglish
Pages (from-to)578-584
Number of pages7
JournalChemical Physics Letters
Issue number6
Publication statusPublished - 3 Mar 2000
Externally publishedYes


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