ISSN:
0020-7608
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
In this work, a general method of calculating multicenter integrals over Slater-type functions is presented and numerical calculations on diatomic molecules, H2 and N2, are carried out. Our results are then compared with those obtained with Gaussian-type functions. The method, which is essentially an addition theorem for Slater-type functions, is outlined and some of its mathematical and numerical properties are presented. As regards our numerical results, although such very small diatomics are of limited interest in chemistry, they are to be considered as the necessary step that will allow us to tune up the computational machinery. Furthermore, the conclusions drawn throughout this work will be used for more general algorithms which will allow us to treat efficiently more complicated systems, namely, three, four, and many more atomic systems. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 89-93, 1998
Additional Material:
2 Tab.
Type of Medium:
Electronic Resource
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