An empirical potential energy surface for the He-Br-2 ((BIIu)-I-3) van der waals complex

Garcia-Vela  A

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An empirical potential energy surface for the He-Br-2 ((BIIu)-I-3) van der waals complex

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An empirical potential energy surface is proposed for the He-Br-2 (B(3)Pi(u)) complex. The intermolecular potential is modeled as a sum of pairwise He-Br Morse interact ions plus a three-body interaction term. The parameters of the potential are fitted in order to reproduce the spectral blue-shifts and vibrational predissociation line widths measured for He-Br-79(2) (B, nu') in the range nu' = 8-48 of Br-2 vibrational excitations. The calculated blue-shifts and line widths are in very good agreement with the measurements (typically within experimental error or close to its limits) along the whole range of nu' levels studied. It is particularly remarkable to note the accuracy provided by the interaction surface in the region of high nu' excitations (nu' > 35), where three-body effects become important. The behavior of the potential surface with the Br-Br separation is analyzed and correlated with the experimental findings.

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2005年第25期|5545-5552|共8页
作者
Garcia-Vela A;
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作者单位

CSIC, Inst Matemat & Fis Fundamental, E-28006 Madrid, Spain;

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正文语种英语
中图分类物理化学（理论化学）、化学物理学;
关键词
VIBRATIONAL PREDISSOCIATION DYNAMICS; LASER-INDUCED FLUORESCENCE; AB-INITIO CALCULATIONS; REAL-TIME DYNAMICS; VANDERWAALS MOLECULE; ROTATIONAL DISTRIBUTIONS; DISSOCIATION DYNAMICS; PHOTO-DISSOCIATION; MULTIPROPERTY FIT; B-STATE;

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An empirical potential energy surface for the He-Br-2 ((BIIu)-I-3) van der waals complex

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