A theoretical spectroscopic study of HeI and HeBr

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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Veröffentlicht in:Physical chemistry chemical physics : PCCP 2005-04, Vol.7 (8), p.1694-1699
Hauptverfasser: LEONARD, C, LE QUERE, F, PETERSON, K. A
Format: Artikel
Sprache:eng
Schlagworte:
Algorithms
Bromine - chemistry
Chemical Sciences
Chemistry
Exact sciences and technology
General and physical chemistry
Helium - chemistry
Iodine - chemistry
or physical chemistry
Theoretical and
Thermodynamics
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Beschreibung
Zusammenfassung: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
1463-9084
DOI:10.1039/b501253h