Some rules forS(-2k) dipole sums? |
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Authors: | Jonathan A Yoffe Gerald M Maggiora ATerry Amos |
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Institution: | (1) Departments of Biochemistry and Chemistry, University of Kansas, 66045 Lawrence, Kansas, USA;(2) Department of Mathematics, University of Nottingham, NG7 2RD University Park, Nottingham, England |
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Abstract: | Stieltjes conditions and the ratio test provide necessary but not sufficient conditions onS(-2k) dipole sums. If the dipole sums are accurate the associated n, n –1] Padé approximant provides a better representation of (), the frequency-dependent dipole polarizability, than a truncated series expression and, in addition, should bound () below. It is shown how constraints on the dipole sums effect the form of the 2,1] Padé approximant and an additional constraint is derived that ensures the analyticity of the approximant on 0 < 1. There then follows a discussion of the reliability of available literature dipole sum values for small molecules containing H, C, N and O. |
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Keywords: | Dipole sums Padé approximants |
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