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Digitale Medien

New general formulas for matrix elements of the free-particle Green's function over Cartesian Gaussians (1996)

Čársky, Petr ; Hrouda, Vojtěch ; Polášek, Martin

Springer

Theoretical chemistry accounts 93 (1996), S. 49-59

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Details

ISSN: 1432-2234

Schlagwort(e): Green's function ; Matrix elements ; Cartesian Gaussian functions

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: Summary In this paper, we present new general analytical formulas for matrix elements of the free-particle Green's function over arbitrary Cartesian Gaussians and explicit formulas for Green's function matrix elements overs, p, d andf Gaussians. One-center matrix elements were obtained by direct integration and two-center matrix elements by differentiation of the integral formula fors Gaussians with respect to the position vectors ofp, d, andf Gaussians. We also present a representative set of numerical values of the matrix elements.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01113857

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