A theoretical spectroscopic study of HeI and HeBr - Archive ouverte HAL
Article Dans Une Revue Physical Chemistry Chemical Physics Année : 2005

A theoretical spectroscopic study of HeI and HeBr

Céline Léonard
Frédéric Le Quéré

Résumé

Highly accurate potential energy functions for the HeI and HeBr molecules have been calculated using an ab initio treatment that included basis set extrapolation to the complete basis set, as well as spin-orbit coupling in the ground 2Sigma+ and first 2Pi excited doublet states. The rovibronic bound state energies and resonance lifetimes were also evaluated by a Prony analysis of the autocorrelation function of the evolving wave packet.

Dates et versions

hal-00720594 , version 1 (25-07-2012)

Identifiants

Citer

Céline Léonard, Frédéric Le Quéré, K. A. Peterson. A theoretical spectroscopic study of HeI and HeBr. Physical Chemistry Chemical Physics, 2005, 7 (8), pp.1694 - -1699. ⟨10.1039/b501253h⟩. ⟨hal-00720594⟩
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