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Electronic structure of CO—An exercise in modern chemical bonding theory
Author(s) -
Frenking Gernot,
Loschen Christoph,
Krapp Andreas,
Fau Stefan,
Strauss Steven H.
Publication year - 2006
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.20477
Subject(s) - chemical bond , electronic structure , quantum chemical , dipole , chemical physics , dissociation (chemistry) , computational chemistry , bond dissociation energy , density functional theory , materials science , chemistry , atomic physics , molecule , physics , organic chemistry
This paper discusses recent progress that has been made in the understanding of the electronic structure and bonding situation of carbon monoxide which was analyzed using modern quantum chemical methods. The new results are compared with standard models of chemical bonding. The electronic charge distribution and the dipole moment, the nature of the HOMO and the bond dissociation energy are discussed in detail. © 2006 Wiley Periodicals, Inc. J Comput Chem, 2006