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

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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.

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Periodical:

Key Engineering Materials (Volume 497)

Pages:

19-25

DOI:

https://doi.org/10.4028/www.scientific.net/KEM.497.19

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Online since:

December 2011

Authors:

Kohjiro Kobayashi, Hiroshi Sakurai

Keywords:

Compton Profile, Diatomic Molecule, DV-Xα

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© 2012 Trans Tech Publications Ltd. All Rights Reserved

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