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International Journal of Innovation and Scientific Research
ISSN: 2351-8014
 
 
Thursday 17 October 2019

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INVESTIGATION OF THE ATOMIC CHARGES, ELECTRON DENSITY, ELECTRONEGATIVITY, AND BOND LENGTH OF BeH2 WITH GGA + U FUNCTIONAL


Volume 19, Issue 2, December 2015, Pages 408–411

 INVESTIGATION OF THE ATOMIC CHARGES, ELECTRON DENSITY, ELECTRONEGATIVITY, AND BOND LENGTH OF BeH2 WITH GGA + U FUNCTIONAL

Uko Ofe, Atan Obeten Egor, and Nsed Ayip Akonjom

Original language: English

Received 4 August 2015

Copyright © 2015 ISSR Journals. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract


In this paper, Bader atomic charge for BeH2 was calculated. Pauling electronegativity for Be, bond length and hydrogen ionic radius for BeH2 were also determined. Electron density difference GGA + U and GGA-PBE was plotted. It was observed that GGA + U does not notably charge the charge state of the ions. As expected, the charge difference between the two hydrogen ions was 0.05e (approximately).

Author Keywords: Electronegativity, Bader atomic charges and bondlength.


How to Cite this Article


Uko Ofe, Atan Obeten Egor, and Nsed Ayip Akonjom, “INVESTIGATION OF THE ATOMIC CHARGES, ELECTRON DENSITY, ELECTRONEGATIVITY, AND BOND LENGTH OF BeH2 WITH GGA + U FUNCTIONAL,” International Journal of Innovation and Scientific Research, vol. 19, no. 2, pp. 408–411, December 2015.