Generalized gradient operator
Springer Online Journal Archives 1860-2000
Chemistry and Pharmacology
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).
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