Approximate formulas for the characteristics of interelectronic angle densities |
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Authors: | Toshikatsu Koga |
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Affiliation: | (1) Department of Applied Chemistry, Muroran Institute of Technology, Muroran, Hokkaido 050-8585, Japan |
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Abstract: | The accuracies of approximate formulas are examined for several characteristics of the interelectronic angle density A(12), where 12 (012) is the angle subtended by the position vectors r1 and r2 of two electrons. Numerical results for 102 atoms show that simple approximations have sufficient accuracies for the moments with n=1–4, the central moments n with n=2, 4, and the kurtosis, when measured by the absolute and relative errors. For heavy atoms, however, the relative errors for the third central moment 3 and the skewness are large. |
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Keywords: | Interelectronic angle densities Moments Variance Skewness Kurtosis Atoms |
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