Comment on Unified treatment for two-center one-electron molecular integrals over Slater-type orbitals with integer and noninteger principal quantum numbers

Details Comment on Unified treatment for two-center one-electron molecular integrals over Slater-type orbitals with integer and noninteger principal quantum numbers Comment on Unified treatment for two-center one-electron molecular integrals over Slater-type orbitals with integer and noninteger principal quantum numbers

2005-09-29

arxiv.org/abs/physics/0509244v1

Physics

Chemical Physics

4

Scientific paper

In a recent paper Ozdogan (Z. Naturforsch, 59a(2004)743) published formulas for evaluating the two-center overlap and nuclear attraction integrals over integer and noninteger Slater type orbitals. The purpose of this article is to point out that the same formulas have previously been established by Guseinov et al. (J.Mol.Model.,8(2002)272) by using the same method. As we demonstrated in our Comment (Int.J.Quantum Chem., 91(2003)62), the expansion formula for the product of two normalized associated Legendre functions in elliptical coordinates and the expansion coefficients presented by Ozdogan are obtained from the use of given in our papers general formulas (I.I.Guseinov, J.Phys.,B,3(1970)1399; Phys.Rev.,A,32(1985)1864; J.Mol.Struct (Theochem),336(1995)17) by changing the summation indices. It should be noted that the published by Ozdogan results are on the use of formulas for the evaluation of multicenter integrals presented in his other papers, which are also obtained from the literature (see, e.g., C.C.J. Roothaan, J.Chem.Phys., 19 (1951) 1445; A.Lofthus, Mol. Phys., 5 (1962) 105) and our articles by changing the summation indices (see Comments: I.I.Guseinov, Commun.Theor.Phys., 38 (2002) 256; Int.J.Quantum Chem., 91 (2003) 62; J.Math.Chem., 36 (2004) 123; J.Chin.Chem.Soc., 51 (2004) 877; J. Chin. Chem. Soc., 51 (2004) 1077; I.I.Guseinov, B.A.Mamedov, Can.J.Phys., 82(2004) 205, p.206).

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