A theoretical spectroscopic study of HeI and HeBr

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...

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Bibliographic Details
Published inPhysical chemistry chemical physics : PCCP Vol. 7; no. 8; p. 1694
Main Authors Léonard, C, Le Quéré, F, Peterson, K A
Format Journal Article
LanguageEnglish
Published England 21.04.2005
Subjects
Algorithms
Bromine - chemistry
Helium - chemistry
Iodine - chemistry
Thermodynamics
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Summary: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.
ISSN:1463-9076
DOI:10.1039/b501253h