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Calculation of multicentre nuclear attraction integrals over Slater-type orbitals using unsymmetrical one-range addition theorems |
Israfil I. Guseinova), N. Seckin Gorgunb), and Nimet Zaimb) |
a Department of Physics, Faculty of Arts and Sciences, Onsekiz Mart University, ?anakkale, Turkey; b Department of Physics, Faculty of Arts and Sciences, Trakya University, Edirne, Turkey |
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Abstract Using the unsymmetrical one-range addition theorems introduced by one of the authors with the help of complete orthonormal sets of $\varPsi ^\alpha $-exponential type orbitals ($\alpha = 1,0, - 1, - 2,...)$, this paper presents the sets of series expansion relations for multicentre nuclear attraction integrals over Slater-type orbitals arising in Hartree--Fock--Roothaan equations for molecules. The final results are expressed through multicentre charge density expansion coefficients and basic integrals. The convergence of the series is tested by calculating concrete cases for arbitrary values of parameters of orbitals.
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Received: 25 May 2009
Revised: 27 July 2009
Accepted manuscript online:
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PACS:
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31.15.xr
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(Self-consistent-field methods)
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Cite this article:
Israfil I. Guseinov, N. Seckin Gorgun, and Nimet Zaim Calculation of multicentre nuclear attraction integrals over Slater-type orbitals using unsymmetrical one-range addition theorems 2010 Chin. Phys. B 19 043101
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[1] |
Roothaan C C J 1951 Rev. Mod. Phys. 23 69
|
[2] |
Roothaan C C J 1960 Rev. Mod. Phys. 32 179
|
[3] |
Levine I N 2000 Quantum Chemistry 5th ed. (NJ: Prentice Hall)
|
[4] |
Boys S F 1955 Proc. Roy. Soc. Lond. A 200 542
|
[5] |
Kato T 1957 Commun. Pure Appl. Math. 10 151
|
[6] |
Agmon S 1982 Lectures on Exponential Decay of Solutions of Second-Order Elliptic Equations: Bounds on Eigenfunctions of $N$-Body Schr?dinger Operators} (Princeton: Princeton University Press)
|
[7] |
Guseinov I I 2008 J. Theor. Comput. Chem. 7 257
|
[8] |
Guseinov I I 2002 Int. J. Quantum Chem. 90 114
|
[9] |
Gradshteyn I S and Ryzhik I M 1980 Tables of Integrals, Sums, Series and Products 4th ed. (New York: Academic Press)
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[10] |
Guseinov I I 1970 J. Phys. B 3 1399
|
[11] |
Condon E U and Shortley G H 1970 Theory of Atomic Spectra (Cambridge: Cambridge University Press)
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[12] |
Guseinov I I 2007 J. Math. Chem. 42 415
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