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Molecular integrals for Gaussian and exponential-type functions: Shift operators

✍ Scribed by J. Fernández Rico; J. J. Fernández; R. López; G. Ramírez

Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
197 KB
Volume
78
Category
Article
ISSN
0020-7608

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✦ Synopsis

Basis functions with arbitrary quantum numbers can be attained from those with the lowest numbers by applying shift operators. We derive the general expressions and the recurrence relations of these operators for Cartesian basis sets with Gaussian and exponential radial factors. In correspondence, the expressions of molecular integrals involving functions with arbitrary quantum numbers can be obtained by applying these operators on the integrals with the lowest quantum numbers. Since the original form of the shift operators is not appropriate to deal with integrals, we give their representation in terms of derivatives with respect to the parameters on which these integrals explicitly depend. Moreover, we translate the recurrence relations to the new representation and, finally, we analyze the general expressions ot the molecular integrals.

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