Unified analytical treatment of multicentre electron attraction, electric field and electric field gradient integrals over Slater orbitals
Abstract
The new central and noncentral potential functions (CPFs and NCPFs) of a molecule depending on the coordinates of the nuclei are introduced. Using complete orthonormal sets of PSgragr-exponential-type orbitals (PSgragr-ETOs) introduced by the author, the series expansion formulae for the multicentre electronic attraction (EA), electric field (EF) and electric field gradient (EFG) integrals over Slater-type orbitals (STOs) in terms of CPFs and NCPFs are derived. The relationships obtained are valid for the arbitrary location, quantum numbers and screening constants of STOs.
- Publication:
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Journal of Physics A Mathematical General
- Pub Date:
- January 2004
- DOI:
- 10.1088/0305-4470/37/3/027
- Bibcode:
- 2004JPhA...37..957G
- Keywords:
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- Slater-type orbitalscentral and noncentral potential functionsmulticentre electric field integralsmulticentre electric field gradient integrals