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Comment on “Symbolic Calculation of Two‐Center Overlap Integrals Over Slater‐type Orbitals”
Author(s) -
Guseinov I. I.
Publication year - 2004
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.200400132
Subject(s) - center (category theory) , chemistry , simple (philosophy) , atomic orbital , type (biology) , table (database) , chin , computational chemistry , algebra over a field , pure mathematics , quantum mechanics , mathematics , physics , crystallography , electron , medicine , ecology , philosophy , epistemology , anatomy , computer science , data mining , biology
Published by Gümüş. and Özdoǧan formulas for the evaluation of two‐center overlap integrals (Gümüş, S.; Özdoǧan, 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 1 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).