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A theoretical spectroscopic study of HeI and HeBr
Journal article   Open access  Peer reviewed

A theoretical spectroscopic study of HeI and HeBr

Céline Léonard, Frédéric Le Quéré and K. A Peterson
Physical chemistry chemical physics : PCCP, Vol.7(8), pp.1694-1699
2005
DOI: https://doi.org/10.1039/b501253h
Handle:
https://hdl.handle.net/2376/107497
PMID: 19787927
url
https://doi.org/10.1039/b501253hView
Published (Version of record) Open

Abstract

or physical chemistry Chemical Sciences Theoretical and
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.

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