✦ LIBER ✦

Ab initio adiabatic and diabatic permanent dipoles for the low-lying states of the LiH molecule. A direct illustration of the ionic character

✍ Scribed by Hamid Berriche; Florent Xavier Gadea

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 228 KB
Volume: 247
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)01201-2

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✦ Synopsis

The permanent dipole moments of the eight low-lying 1£ 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.