PL EN


Preferences help
enabled [disable] Abstract
Number of results
2011 | 119 | 3 | 332-335
Article title

Use of Guseinov's One-Center Expansion Formulae and Löwdin α Radial Function in Calculation of Two-Center Overlap Integrals over Slater Type Orbitals with Noninteger Principal Quantum Numbers

Content
Title variants
Languages of publication
EN
Abstracts
EN
An efficient calculation algorithm is presented for two-center overlap integrals over noninteger n* Slater type orbitals in molecular coordinate system based on the use of Guseinov's one-center expansion formulae and Löwdin α radial function. These integrals are expressed in terms of overlap integrals of integer n Slater type orbitals. The analytical formulae offer the advantage of direct and efficient calculation of the two-center overlap integrals over noninteger n* Slater type orbitals without the use of numerical methods. Several numerical results obtained are presented to demonstrate the improvements in convergence rates.
Keywords
EN
Year
Volume
119
Issue
3
Pages
332-335
Physical description
Dates
published
2011-03
received
2010-05-04
(unknown)
2010-06-24
References
  • 1. J.C. Slater, Quantum Theory of Atomic Structure, Vol. 2, Mc Graw-Hill, New York 1960
  • 2. S.F. Boys, Prog. R. Soc. A 200, 542 (1950)
  • 3. T. Kato, Commun. Pure Appl. Math. 10, 151 (1957)
  • 4. S. Agmon, Lectures on Exponential Decay of Solutions of Second-Order Elliptic Equations: Bounds on Eigenfunctions of N-Body Schrödinger Operators, Princeton University Press, Princeton, NJ 1982
  • 5. I.I. Guseinov, Int. J. Quantum Chem. 90, 114 (2002)
  • 6. I.I. Guseinov, B.A. Mamedov, J. Mol. Model. 8, 272 (2002)
  • 7. I.I. Guseinov, B.A. Mamedov, J. Math. Chem. 43, 1527 (2008)
  • 8. B.A. Mamedov, H. Koç, J. Math. Chem. 44, 365 (2008)
  • 9. B.A. Mamedov, E. Çopuroğlu, MATCH Commun. Math. Comput. Chem. 61, 553 (2009)
  • 10. P.O. Löwdin, Adv. Phys. 5, 96 (1956); Rev. Mod. Phys. 32, 328 (1960); Rev. Mod. Phys. 34, 520 (1962)
  • 11. I.I. Guseinov, B.A. Mamedov, Commun. Theor. Phys. 42, 753 (2004)
  • 12. E.U. Condon, G.H. Shortley, Theory of Atomic Spectra, Cambridge University Press., London 1965
  • 13. I.I. Guseinov, Phys. Rev. A 32, 1864 (1985)
  • 14. I.I. Guseinov, B.A. Mamedov, J. Mol. Struct. (Theochem) 465, 1 (1999)
  • 15. I.I. Guseinov, J. Mol. Struct. (Theochem) 343, 173 (1995)
  • 16. I.I. Guseinov, B.A. Mamedov, Z. Naturforsch. A 62a, 467 (2007)
  • 17. H.W. Jones, Int. J. Quantum Chem. 18, 709 (1980); 19, 567 (1981); 21, 1079 (1982); 23, 953 (1983); 29, 177 (1986); 41, 749 (1992); 45, 21 (1993); 61, 881 (1997); Phys. Rev. A 30, 1 (1984); 33, 3 (1986); 35, 4 (1987); 30, 2 (1988); 38, 2 (1988); J. Comput. Chem. 12, 1217 (1991); Int. J. Quantum Chem. Symp. 15, 287 (1981)
  • 18. J.L. Jain, H.W. Jones, C.A. Weatherford, P.E. Hoggan, Int. J. Quantum Chem. 100, 199 (2004)
  • 19. H.W. Jones, J.L. Jain, Int. J. Quantum Chem. 30, 1257 (1996)
  • 20. C.A. Weatherford, H.W. Jones, in: Int. Conf. on ETO Multicenter Integrals, Reidel, Dordrecht 1982, p. 152
  • 21. H.W. Jones, C.A. Weatherford, Int. J. Quantum Chem. S12, 483 (1978)
  • 22. H.W. Jones, B. Bussery, C.A. Weatherford, Int. J. Quantum Chem. 32, 693 (1987)
  • 23. R.R. Sharma, T.P. Das, R. Orbach, Phys. Rev. 155, 338 (1967)
  • 24. R.R. Sharma, J. Math. Phys. 9, 505 (1968)
  • 25. R.R. Sharma, Phys. Rev. A 13, 2 (1976); 13, 517 (1976)
  • 26. R.R. Sharma, Int. J. Quantum Chem. 10, 1075 (1976)
  • 27. N. Suzuki, J. Math. Phys. 25, 1133 (1984); 25, 313(E) (1984); 26, 3193 (1985); 28, 4 (1987); 31, 9 (1990); 33, 12 (1992)
  • 28. B.A. Mamedov, E. Çopuroğlu, J. Math. Chem. 49, 201 (2011)
Document Type
Publication order reference
YADDA identifier
bwmeta1.element.bwnjournal-article-appv119n309kz
Identifiers
JavaScript is turned off in your web browser. Turn it on to take full advantage of this site, then refresh the page.