Sie befinden Sich nicht im Netzwerk der Universität Paderborn. Der Zugriff auf elektronische Ressourcen ist gegebenenfalls nur via VPN oder Shibboleth (DFN-AAI) möglich. mehr Informationen...
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.