OSCILATOR STRENGTH SUMS AND AVERAGE DISPERSION COEFFICIENTS, $C^{6}$, FOR He TO Kr

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1971

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Ohio State University

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The oscillator strength sums {S}(-{k})=-\frac{2}{3}(2{j}+1)^{-1}\sum_{{J}^{\prime}}<{J}\parallel{R}^{(1)}\parallel{J}^{\prime}><{J}^{\prime}\parallel{R}^{(1)}\parallel{J}>(-)^{j^{\prime}-j}/({E}{j}-{E}{j})^{{k}-1} for k=1,2,3 have been calculated for the atoms He thru Kr. The sum S (−1) is calculated directly from analytical Hartree-Fock wavefunctions and S (−2) and S (−3) are found via a variational method 1 The interpolated values of S (−1.5) gave the spherically averaged dispersion coefficient as C6=34S(−1.5)2 for the homonuclear diatomics.2

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1J. Thorhallsson, C. Fisk, and S. Fraga, Theoret. Chim. Acta (Berl.) 10. 388 (1968). 2Howard L. Kramer. J. Chem. Phys. 53, 2783 (1970).""


Author Institution: Department of Chemistry, Atlanta University; Evans Chemical Laboratory, A. D. Little, Inc.

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