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Ab initio potential energy curves for H2H+2 interactions

✍ Scribed by M. Cobb; T.F. Moran; R.F. Borkman; R. Childs

Publisher
Elsevier Science
Year
1978
Tongue
English
Weight
471 KB
Volume
57
Category
Article
ISSN
0009-2614

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✦ Synopsis

Potential enera surfaces for the grotmd and excited state interactions of Hz with H$ have been c&x&ted using SCF and CI techniques. Six geometries have been studied, in which the Hz and G bond lengths were restricted to their eqtii mm values, and t3e intermolecular Hz-G distance was varied from 05 to 20 au. Ground state binding energies range from 0.4 to 1.6 eV. The most stable geometry was found to be a perpendicular orientation with the I$ molecule lying on a line bisecting the Hz bond axis.

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