Calculation of two-center nuclear attraction integrals over integer and noninteger n-Slater type orbitals in nonlined-up coordinate systems

Ozdogan T., Gumus S., Kara M.

JOURNAL OF MATHEMATICAL CHEMISTRY, vol.33, no.3-4, pp.181-188, 2003 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 33 Issue: 3-4
  • Publication Date: 2003
  • Doi Number: 10.1023/a:1024786506959
  • Journal Name: JOURNAL OF MATHEMATICAL CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.181-188
  • Keywords: Slater type orbitals, noninteger principal quantum numbers, nuclear attraction integrals, rotation coefficients, PRINCIPAL QUANTUM NUMBERS, CENTER WAVE FUNCTION, BASIS-SETS, HYDROGEN MOLECULE, EFFICIENCY, INCREASE, OVERLAP, ATOMS
  • Ondokuz Mayıs University Affiliated: No

Abstract

Two-center nuclear attraction integrals over Slater type orbitals with integer and noninteger principal quantum numbers in nonlined up coordinate systems have been calculated by means of formulas in our previous work (T. Ozdogan and M. Orbay, Int. J. Quant. Chem. 87 ( 2002) 15). The computer results for integer case are in best agreement with the prior literature. On the other hand, the results for noninteger case are not compared with the literature due to the scarcity of the literature, but also compared with the limit of integer case and good agreements are obtained. The proposed algorithm for the calculation of two-center nuclear attraction integrals over Slater type orbitals with noninteger principal quantum numbers in nonlined-up coordinate systems permits to avoid the interpolation procedure used to overcome the difficulty introduced by the presence of noninteger principal quantum numbers. Finally, numerical aspects of the presented formulae are analyzed under wide range of quantum numbers, orbital exponents and internuclear distances.