Modified form of Sharma's formula for STO Loewdin alpha functions with recurrence relations for the coefficient matrix. [Slater-type orbital]

Conference · Sun Jan 01 00:00:00 EST 1978 · Int. J. Quant. Chem., Symp.; (United States)

OSTI ID:6461590

Jones, H W; Weatherford, C A

A derivation of Sharma's expansion in spherical harmonics of a Slater-type orbital about a displaced origin is carried out in a more transparent manner with the assistance of a computer. The resulting Loewdin alpha function for the radial dependence is expressed in a convenient form for calculation by a polynomial in the displacement distance and the radial coordinate distance multiplied by exponentials. A coefficient matrix naturally occurs in the formula, which has integer elements that only depend on the quantum numbers N, L, and M. Recurrence relations are presented for this coefficient matrix.

• Research Organization: Florida A and M Univ., Tallahassee
• OSTI ID: 6461590
• Report Number(s): CONF-780396-; TRN: 79-009777
• Journal Information: Int. J. Quant. Chem., Symp.; (United States), Vol. 12; Conference: International symposium on atomic, molecular, and solid-state theory, collision phenomena and computational methods, Flagler Beach, FL, USA, 12 Mar 1978
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
MOLECULES
ELECTRONIC STRUCTURE
SLATER METHOD
COORDINATES
DISTANCE
FUNCTIONS
MATRICES
POLYNOMIALS
RECURSION RELATIONS
SERIES EXPANSION
640305* - Atomic
Molecular & Chemical Physics- Atomic & Molecular Theory- (-1987)