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Publication Details
AFRICAN RESEARCH NEXUS
SHINING A SPOTLIGHT ON AFRICAN RESEARCH
chemistry
Ab initio adiabatic and diabatic permanent dipoles for the low-lying states of the LiH molecule. A direct illustration of the ionic character
Chemical Physics Letters, Volume 247, No. 1-2, Year 1995
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Description
The permanent dipole moments of the eight low-lying 1Σ states of the LiH molecule are calculated by an ab initio approach for both the adiabatic and the diabatic representations. The results shed light on the interplay between the ionic and the neutral states producing a direct illustration of the ionic character of the electronic wavefunction. Our results suggest that the location and the width of the avoided crossings for the potential energy curves could be experimentally derived. © 1995.
Authors & Co-Authors
Berriche, Hamid
France, Toulouse
Laboratoire de Chimie et Physique Quantiques Lcpq
Gadéa, Florent Xavier
France, Toulouse
Laboratoire de Chimie et Physique Quantiques Lcpq
Statistics
Citations: 47
Authors: 2
Affiliations: 1
Identifiers
Doi:
10.1016/0009-2614(95)01201-2
ISSN:
00092614