I I Guseinov 2004 J. Phys. A: Math. Gen. 37 957 doi:10.1088/0305-4470/37/3/027
Unified analytical treatment of multicentre electron attraction, electric field and electric field gradient integrals over Slater orbitals
I I Guseinov
Show affiliationsThe 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 Ψα-exponential-type orbitals (Ψα-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.
- PACS
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31.15.-p Calculations and mathematical techniques in atomic and molecular physics
- MSC
- Subjects
- Dates
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Issue 3 (23 January 2004)
Received 28 July 2003
Published 7 January 2004
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Unified analytical treatment of multicentre electron attraction, electric field and electric field gradient integrals over Slater orbitals
I I Guseinov 2004 J. Phys. A: Math. Gen. 37 957
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