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( 12), where 12 (0 12 ) 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. |
| |
Keywords: | Interelectronic angle densities Moments Variance Skewness Kurtosis Atoms |
本文献已被 SpringerLink 等数据库收录! |
|