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Approximate formulas for the characteristics of interelectronic angle densities
Authors:Toshikatsu Koga
Affiliation:(1) Department of Applied Chemistry, Muroran Institute of Technology, Muroran, Hokkaido 050-8585, Japan
Abstract:The accuracies of approximate formulas are examined for several characteristics of the interelectronic angle density A(theta12), where theta12 (0letheta12lepgr) 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 MediaObjects/s00214-004-0599-7flb1.gif with n=1–4, the central moments mgrn 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 mgr3 and the skewness are large.
Keywords:Interelectronic angle densities  Moments  Variance  Skewness  Kurtosis  Atoms
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