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Ab initio study of the long-range interaction between He+ and H2

✍ Scribed by M.F. Falcetta; P.E. Siska

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 497 KB
Volume: 213
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)89155-b

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✦ Synopsis

A new estimate of the anisotropic long-range potential energy surface for the interaction of He+ ( 1s 3) and HZ (X 'Zl) has been computed using extended atomic basis sets to construct three-configuration self-consistent-field (MCSCF) molecular orbitals for use in a multireference configuration interaction expansion including all single and double excitations (MRCISD) The most stable geometry is Czv, in agreement with earlier studies, but the well depth is found to be 3.15 kcal/mol at an intermolecular distance of 2.42 A, 57% deeper and 0.2 A smaller, respectively, than the best previous estimate. The ab initio points are fitted to a potential function with correct long-range behavior, suitable for scattering calculations.

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