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The distribution of electronic charge in the ground state of cubic boron nitride
Author(s) -
Doggett G.
Publication year - 1969
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560030602
Subject(s) - boron nitride , charge density , wave function , ground state , atomic physics , plane wave , boron , electron , molecular physics , charge (physics) , chemistry , electronic structure , amplitude , plane (geometry) , materials science , condensed matter physics , computational chemistry , physics , quantum mechanics , nanotechnology , mathematics , geometry , organic chemistry
The distribution of electronic charge in cubic boron nitride is investigated using the bond orbital wave functions recently calculated by Coulson and Doggett. Plots of the one‐electron density function, in the (110) plane, are found to be insensitive to the choice of atomic basis functions, in contradistinction to the previously calculated effective atomic charges. A number of structure amplitudes are also calculated for each of the bond orbital wave functions.