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Bond critical points in the electronic structures of the main group diatomic hydrides of lithium through bromine
Author(s) -
Boyd Russell J.,
Edgecombe Kenneth E.
Publication year - 1987
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540080429
Subject(s) - electronegativity , diatomic molecule , sextuple bond , chemistry , bond length , critical point (mathematics) , bond energy , bond order , chemical bond , single bond , computational chemistry , atomic physics , group (periodic table) , crystallography , molecule , physics , crystal structure , organic chemistry , mathematical analysis , mathematics
The bond critical points and associated electronic properties of the diatomic hydrides of the twenty‐one main group elements from lithium to bromine have been calculated with large basis sets. As part of a systematic study of the polarity of chemical bonds, the position of the bond critical point, the charge density at the bond critical point, the Laplacian of the charge density at the bond critical point, and the molecular dipole moment of each molecule have been calculated. Particular attention has been paid to the effect of bond length elongation and contraction on the electronic properties. Variation of the bond length reveals that with atoms of low electronegativity, the bond critical point of AH tends to follow atom A, whereas with atoms of high electronegativity, the bond critical point tends to follow the hydrogen atom as the bond lengthens. Furthermore, it is shown that some properties of the diatomic hydrides vary monotonically within each row of the periodic table, while others effect a classification according to the character of the bond.