✦ LIBER ✦

Approximate diatomics-in-molecules potential energy surfaces and non-adiabatic coupling for He+ + H2

✍ Scribed by F. Schneider; L. Zülicke

Publisher: Elsevier Science
Year: 1979
Tongue: English
Weight: 367 KB
Volume: 67
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(79)85212-4

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✦ Synopsis

The method of diatomics-in-molecules (DIM) which constructs the hamiltonian matrix semi-empirically from known atomic and diatomic fragment energy data, is used to generate approximate 3D potential energy hypersurfaces and nonadiabatic coupling coefficients for the system (HeHH) +. To reduce the size of the matrices, a heuristic truncation of the basis set is proposed. The resulting potentials for the two lowest excited electronic states are discussed with respect to inelastic scattering and dissociative charge-transfer in eolfisions He + + H2.

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## Potcntulenergysurfxesnnd thcnutororuzattonwrdthforthcPenrung1oluzationtr~rllonHe(Z~S)+H~~He+H2+ +ehave been cakulalcd usmg the DIM method. The surfxcs cornpam fwounbly wtb the eustmg ab UUIIO cakul~lrons, and the approuuncltton to the nutolonlzation wdth appcx to be rcclsonlblc.