ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
We derive basic integrals needed for calculation of matrix elements of the Fourier transformed Coulomb operator and the Fourier transformed square of the Coulomb operator between 1s Slater functions. These integrals arise, for example, in the momentum space (k space) susceptibility formulation of van der Waals forces. The advantages of integration in k space (rather than r space) are that in k space there is a drastic reduction in the number of integration variables, and contour integration can be used. The derivation is completely analytic and the auxiliary integrals are all obtained in closed form.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560210409
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