- 作者: --
- 作者服務機構: Department of Physics, Faculty of Arts and Sciences, Onsekiz Mart University, Canakkale, Turkey
- 中文摘要: Published by GumuO and Ozdo—an formulas for the evaluation of two-center overlap integrals (GumuO, S.; Ozdo—an, 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 An(p) and Bn(pt) (see, e.g., Lofthus, A. Mol. Phys. 1962, 5, 105).
- 英文摘要: --
- 中文關鍵字: Slater-type orbitals; Overlap integrals; Symbolic calculation; Molecular integrals; Molecular orbital theory.
- 英文關鍵字: --