ISSN:
1432-2234

Keywords:
Multi-centre integrals
;
Gauss-Laguerre orbitals
;
Talmi-Transformation
;
Generalized gradient operator

Source:
Springer Online Journal Archives 1860-2000

Topics:
Chemistry and Pharmacology

Notes:
Abstract The multi-centre integrals of the orbital system Δ n Y lm (∇) exp (−r 2) are evaluated using the Talmi transformation of nuclear shell theory. The integrals are simpler than those of the systems r 2n Y lm(r) exp (−r 2), x l y m z n exp (−r 2), (∂/∂x) l (∂/∂y) m (∂/∂z) n exp (−r 2) and the spherical oscillator functions. The integral types investigated are: overlap, electric dipole transition (momentum operator), kinetic energy, three-centre nuclear attraction, four-centre electronic repulsion, three-centre spin-orbit coupling, and magnetic dipole transition (three-centre integrals of the angular momentum operator).

Type of Medium:
Electronic Resource

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