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. Özdoğan 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.
Similar content being viewed by others
References
C. Zener, Phys. Rev. 36 (1930) 51; J.C. Slater, Phys. Rev. 36 1930 pp57.
S.F. Boys, Proc. R. Soc. A 200 (1950) 542.
M. Abramowitz and I.A. Stegun, Handbook of Mathematical Functions (Dover, New York, 1965).
I.S. Gradshteyn and I.M. Ryzhik, Tables of Integrals, Series and Products (Academic Press, New York, 1995).
R.G. Parr and H.W. Joy, J.Chem. Phys. 26 (1957) 424.
H.W. Joy and R.G. Parr, J. Chem. Phys. 28 (1958) 448.
A.F. Saturano and R.G. Parr, J. Chem. Phys. 29 (1958) 490.
L.G. Snyder, J. Chem. Phys. 33 (1960) 1711.
A.F. Saturano and R.G. Parr, J. Chem. Phys. 33 (1960) 22.
M. Geller, J. Chem. Phys. 36 (1962) 2424.
M. Geller, J. Chem. Phys. 39 (1963) 84.
H.J. Silverstone, J. Chem. Phys. 45 (1966) 4337.
D.M. Bishop, Adv. Quant. Chem. 3 (1967) 25.
A. Allouche, Theor. Chim. Acta. 42 (1976) 325.
W.J. Taylor, J. Math. Phys. 19 (1978) 52.
A. Baba-Ahmed, J. Gayoso, B. Maouche and O. Oumerali, QCPE Bull. 4 program, QCPE 474 (1984).
S.M. Mekkelece and A. Baba-Ahmed, QCPE Bull. 11 program, QCMP 099 (1991).
S.M. Mekelleche and A. Baba-Ahmed, Int. J. Quant. Chem. 63 (1997) 843.
S.M. Mekelleche and A. Baba-Ahmed, Theor. Chem. Acc. 103 (2000) 463.
T. Koga and K. Kanayama, Chem. Phys. Lett. 26 (1997) 123.
T. Koga and K. Kanayama, J. Phys. B 30 (1997) 1623.
T. Koga, K. Kanayama and A.J. Truhlar, Int. J. Quant. Chem. 62 (1997) 1.
I.I. Guseinov, Phys. Rev. A 31 (1985) 2851.
I.I. Guseinov and B.A. Mamedov, J. Mol. Struct. (Theochem) 465 (1999) 1.
T. Özdoğan and M. Orbay, Int. J. Quant. Chem. 87 (2002) 15.
T. Özdoğan, M. Orbay and S. Gümüş, Commun. Theor. Phys. 37 (2002) 711.
R.S. Mulliken, C.A. Rieke, D. Orloff and H. Orloff, J. Chem. Phys. 17 (1949) 1248.
I.I. Guseinov, B.A. Mamedov, M. Kara and M. Orbay, Pramana-J. Phys. 56 (2001) 691.
R. Carbo and E. Besalu, Adv. Quant. Chem. 24 (1992) 115.
J.F. Rico, R. Lopez and G. Ramirez, J. Comput. Chem. 9 (1988) 790.
M.E. Beck and G. Hohlneicher, Theor. Chem. Acc. 101 (1999) 297.
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Özdoğan, T., Gümüş, S. & Kara, M. Calculation of Two-Center Nuclear Attraction Integrals over Integer and Noninteger n-Slater Type Orbitals in Nonlined-Up Coordinate Systems. Journal of Mathematical Chemistry 33, 181–188 (2003). https://doi.org/10.1023/A:1024786506959
Issue Date:
DOI: https://doi.org/10.1023/A:1024786506959