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Improved Simple Analytical Wave Functions for Atoms

机译:Improved Simple Analytical Wave Functions for Atoms

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Approximate wave functions for the ground states of He, Be, Ne, and Na+are constructed which are antisymmetrized products of single Slater orbitals of nonintegral principal quantum numbers,ns,nsprime;,np, and variable orbital exponents,zgr;s,zgr;sprime;,zgr;p. Best values for the several parametersnand zgr; are determined by the variational method, and the corresponding energies are computed. Significant improvements over the usual integralhyphen;napproximations are found; for Na+there is obtained an energy mdash; 161.44 a.u., compared with the integralhyphen;nresult mdash; 160.94 a.u. and the Hartreehyphen;Fock value mdash; 161.88 a.u. The ground states of the twohyphen;electron ions Hmdash;through NaX are similarly treated, and the diamagnetic susceptibilities of He, Be, Ne, and Na+are computed theoretically and compared with observed and other theoretical values.

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