Details

Autor(en) / Beteiligte

• Weatherford, C. A.
• Jain, B. L.

Titel

An analytic approach to electron-molecule potentials using STOs

Ist Teil von

• International journal of quantum chemistry, 1980-03, Vol.18 (S14), p.493-502

Ort / Verlag

New York: John Wiley & Sons, Inc

Erscheinungsjahr

1980

Quelle

Wiley Online Library Journals Frontfile Complete

Beschreibungen/Notizen

• Using Guseinov's translation formula for a complex Slater‐type orbital (STO) and Steinborn's overlap integral between two Slaters on different centers, an analytic approach to electron‐molecule interaction potentials has been developed. The theory presented is restricted to diatomic molecules although it is easily generalized to multiatom systems. A general computer code based on this formalism has been written and ē‐H2 interaction potentials have been produced for the X1Σ+g state of H2 using two target representations: (1) McLean's five‐state (open‐shell form) configuration interaction function and (2) Fraga and Ransil's single‐configuration (closed‐shell form) function. The results are compared with a numerical procedure due to Faisal.