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Atomic Integrals ContainingrijpCorrelation Factors with Unlinked Indices

机译:Atomic Integrals ContainingrijpCorrelation Factors with Unlinked Indices

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TheSstates of multielectron atoms can be calculated by use of Rayleighndash;Ritz expansions, each term of which is a product of Slaterhyphen;type functions,riaexplpar;minus;thinsp;agr;rirpar;, and a single twohyphen;electron correlation factor of the formrijp. This requires convenient (preferably algebraic, rather than numerical integration) methods for evaluating the five types of energy and normalization integrals which arise. Formulas for some of these integrals, including the relatively difficult linkedhyphen;index threehyphen;electron integral, have been given previously. For each of the four nonlinkedhyphen;index integrals, there is given herein an explicit, computerhyphen;programmable formula in which the expansion parameters are treated as input arguments. Practicality of the formulas was demonstrated by preparation of afortrancomputer program which was used to evaluate sample integrals. Some differencing error is involved, but typically results in loss of only two or three significant figures.

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