Calculation of Compton Profiles Using the DV-Xα Method for 14 Electron Diatomic Molecules

Abstract:

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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:

Edited by:

Osamu Hanaizumi, Masafumi Unno and Kenta Miura

Pages:

19-25

DOI:

10.4028/www.scientific.net/KEM.497.19

Citation:

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

Online since:

December 2011

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Price:

$35.00

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