Abstract
sotropic and directional autocorrelation functions are calculated for 14 electron diatomic molecules, N2, CO, and BF, using the DV-Xα method. In order to investigate the effect of chemical bonds for the molecules, directional autocorrelation functions parallel and perpendicular to the bond are investigated. The anisotropies of the directional autocorrelation functions of N2and CO are different from the anisotropy of BF, which has a wave shape.
Publisher
Trans Tech Publications, Ltd.
Subject
Mechanical Engineering,Mechanics of Materials,General Materials Science