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 state energies and resonance lifetimes were also evaluated by a Prony analysis of the autocorrelation function of the evolving wave packet.
Laboratoire de Chimie Théorique, Université de Marne la Vallée, 5 boulevard Descartes, Champs sur Marne, F-77454 Marne la Vallee Cedex 2, France. celine.leonard@univ-mlv.fr
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Léonard
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Le Quéré
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Peterson
D000465:Algorithms; D001966:Bromine / Q000737:chemistry*; D006371:Helium / Q000737:chemistry*; D007455:Iodine / Q000737:chemistry*; D013816:Thermodynamics
D006371:Helium; D007455:Iodine; D001966:Bromine