Volume 18, Issue 1, September 2015, Pages 156–160
Uko Ofe1
1 Department of Science Laboratory Technology (Physics)/Akanu Ibiam Federal Polytechnic, Unwana, Afikpo, Ebonyi State, Nigeria
Original language: English
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.
In this paper, Bader atomic charges for LiH was calculated. Pauling electronegativity for Li, bond length and hydrogen ionic radius for LiH. were also calculated. Electron density difference between GGA+U and GGA–PBE was plotted. It was observed that the difference was positive, and this was symptomatic of the charge being more localized on S orbital of hydrogen for GGA + U functional calculations.
Author Keywords: Electronegativity, Bader atomic charges and bond length.
Uko Ofe1
1 Department of Science Laboratory Technology (Physics)/Akanu Ibiam Federal Polytechnic, Unwana, Afikpo, Ebonyi State, Nigeria
Original language: English
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 charges for LiH was calculated. Pauling electronegativity for Li, bond length and hydrogen ionic radius for LiH. were also calculated. Electron density difference between GGA+U and GGA–PBE was plotted. It was observed that the difference was positive, and this was symptomatic of the charge being more localized on S orbital of hydrogen for GGA + U functional calculations.
Author Keywords: Electronegativity, Bader atomic charges and bond length.
How to Cite this Article
Uko Ofe, “ATOMIC CHARGES, ELECTRON DENSITY, ELECTRONEGATIVITY, AND BOND LENGTH OF LiH WITH GGA + U FUNCTIONAL,” International Journal of Innovation and Scientific Research, vol. 18, no. 1, pp. 156–160, September 2015.
