Vol. 53, No. 4
October 1999
pp. 727-731

Calculation of magnetic multipole moment integrals using translation formulas for Slater-type orbitals

I I GUSEINOV, B A MAMEDOV* ,TÖZDOGAN* and M ORBAY*

Department of Physics, Faculty of Arts and Sciences, 18 Mart University, C¸ anakkale, Turkey
*Department of Physics, Faculty of Education, Ondokuz Mayis University, Amasya, Turkey
Email: metinorbay@yahoo.com
MS received 4 February 1999

Abstract.

Using translation formulas for Slater type orbitals (STO's) the infinite series through the overlap integrals are derived for the magnetic multipole moment integrals. By the use of the derived expressions the magnetic multipole moment integrals, therefore, the magnetic properties of molecules can be evaluated most efficiently and accurately. The convergence of the series is tested by calculating concrete cases. An accuracy of 10 ^{- 5} for the computer results is obtained in the case 2n ^- pole magnetic moment integrals for 1 £ n £ 5, and for the arbitrary values of internuclear distances and screening constants of atomic orbitals.

Keywords. Multipole moments; Slater-type orbitals; overlap integrals.

PACS Nos 31.10+z; 31.20.Di; 31.20.Ej; 31.90+s

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