Calculation of Compton Profiles Using the DV-Xα Method for 14 Electron Diatomic Molecules
Isotropic and directional Compton profiles are calculated for 14 electron diatomic molecules, N2, CO, and BF, using the DV-Xα method. In order to investigate the effect of chemical bonding for Compton profiles, parallel and perpendicular directional Compton profiles to the molecules are calculated and compared with the results from Hartree-Fock and configuration interaction methods. The DV-Xα method could describe the more detailed character of covalent bonding than that of ionic bonding.
Osamu Hanaizumi, Masafumi Unno and Kenta Miura
K. Kobayashi and H. Sakurai, "Calculation of Compton Profiles Using the DV-Xα Method for 14 Electron Diatomic Molecules", Key Engineering Materials, Vol. 497, pp. 19-25, 2012