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- W2054208041 abstract "In view of further determination of shielded homonuclear and heteronuclear diatomic orbitals, the problem of one electron in the field of two fixed nuclei and a cylindrically symmetric parametric potential is investigated. The simultaneous resolution of the separated equations, in prolate-spheroidal coordinates, is performed by a matricial technique using a Newton-Raphson scheme; as the orbitals are expanded in terms of orthogonal functions only symmetric band matrices are involved. Calculation of monoelectronic and bielectronic integrals is described." @default.
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- W2054208041 date "1974-07-01" @default.
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- W2054208041 title "Prolate-spheroidal orbitals for homonuclear and heteronuclear diatomic molecules. I. Basic procedure" @default.
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- W2054208041 doi "https://doi.org/10.1103/physreva.10.51" @default.
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