Blueshifts of the B←X excitation spectra of He79Br2 using a DIM-based potential

被引：16

作者：

Buchachenko, AA ^{[1
]}

González-Lezana, T ^{[1
]}

Hernández, MI ^{[1
]}

Castells, MPD ^{[1
]}

Delgado-Barrio, G ^{[1
]}

Villarreal, P ^{[1
]}

机构：

[1] CSIC, Inst Matemat & Fis Fundamental, E-28006 Madrid, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 318卷 / 06期

关键词：

D O I：

10.1016/S0009-2614(99)01452-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 rr of the Br,(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 upsilon > 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. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：578 / 584

页数：7

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