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Extensions of the Hultheacute;n Orbital Concept

机译:Extensions of the Hultheacute;n Orbital Concept

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Three extensions of the Hultheacute;n representation of atomic orbitals are investigated. In earlier work it was shown that radial functions0sthinsp;equals;thinsp;N1lsqb;explpar;minus;thinsp;agr;rrpar;thinsp;minus;thinsp;explpar;minus;thinsp;bgr;rrpar;rsqb;lpar;1thinsp;sol;thinsp;rrpar;and1pthinsp;equals;thinsp;N2lsqb;explpar;minus;thinsp;ggr;rrpar;thinsp;minus;thinsp;explpar;minus;thinsp;dgr;rrpar;rsqb;excellently represented1sand2pradial functions for atoms. In the present paper, investigations are reported (a) using Hultheacute;n orbitals as the starting point for a perturbation calculation of exact Hartreendash;Fock orbitals, (b) employing a full Dirichlethyphen;type serieslsqb;Sgr;ilgr;iexplpar;minus;thinsp;mgr;irrpar;rsqb;lpar;1thinsp;sol;thinsp;rrpar;to represent a1sorbital, and (c) using the Laplace transformation representation for a1sorbital,1slpar;rrpar;thinsp;equals;thinsp;0infin;alpar;xrpar;explpar;minus;thinsp;xrrpar;dx.

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