Paper Title:
Calculation of Compton Profiles Using the DV-Xα Method for 14 Electron Diatomic Molecules
  Abstract

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.

  Info
Periodical
Chapter
Chapter 1: Material Science
Edited by
Osamu Hanaizumi, Masafumi Unno and Kenta Miura
Pages
19-25
DOI
10.4028/www.scientific.net/KEM.497.19
Citation
K. Kobayashi, 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
Online since
December 2011
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Price
$32.00
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