Analytical evaluation of multicenter molecular integrals over Slater-type orbitals using expanded Loewdin alpha functions

Technical Report · Fri Jul 15 00:00:00 EDT 1988

OSTI ID:6393839

Jones, H W

The Loewdin alpha functions, which are the functions associated with the spherical harmonic expansion of a displaced Slater-type orbital, are expressed using C matrices to represent the polynomials in terms of the displacement distance a and the radial distance r. These polynomials are multiplied by the sum and difference of exponentials. The expansion of the exponentials leads to the use of E and F matrices. By keeping only the r variable identifiable, further simplifications of the alpha functions are possible, which makes for easy programming of all multicenter integrals. Also, no singularities appear in these developments. Everything is demonstrated by using 1s orbitals as prototypes.

• Research Organization: Florida Agricultural and Mechanical Univ., Tallahassee (USA). Dept. of Physics
• OSTI ID: 6393839
• Report Number(s): AD-A-204043/4/XAB
• Resource Relation: Other Information: Pub. in Physical Review A, Vol. 38, No. 2, 1065-1068(15 Jul 1988)
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
MOLECULAR ORBITAL METHOD
SLATER METHOD
FUNCTIONS
INTEGRALS
POLYNOMIALS
640302* - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory