Comment on "Symbolic calculation of two-center overlap integrals over slater-type orbitals"

被引:1
|
作者
Guseinov, II [1 ]
机构
[1] Onsekiz Mart Univ, Fac Arts & Sci, Dept Phys, Canakkale, Turkey
关键词
Slater-type orbitals; overlap integrals; symbolic calculation; molecular integrals; molecular orbital theory;
D O I
10.1002/jccs.200400132
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Published by Gumus and Ozdogan formulas for the evaluation of two-center overlap integrals (Gumus, S.; Ozdogan, T. J. Chin. Chem. Soc. 2004, 51, 243) are critically analyzed. It is demonstrated that the formulas presented in this work are not original and they can easily be derived from the relationships contained in our papers (Guseinov, I. I. J. Phys. B 1970, 3, 1399; Phys. Rev. A 1985, 32, 1864; J. Mol. Struct. (Theochem) 1995, 336, 17) by changing the summation indices and application of a simple algebra. It should be noted that the symbolic results of overlap integrals between different combinations of quantum numbers given in Table I and 2 can also be obtained from the use of established in above mentioned our papers general formulas or presented in the literature relations for overlap integrals in terms of the products of molecular auxiliary functions A(n)(p) and B-n(pt) (see, e.g., Lofthus, A. Mol. Phys. 1962, 5, 105).
引用
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页码:877 / 878
页数:2
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