Article
A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. III. The Covalent Bonding Structure of Urea
Journal of Physical Chemistry A
Document Type
Article
Disciplines
Publication Version
Published Version
Publication Date
9-1-2015
DOI
10.1021/acs.jpca.5b03400
Abstract
The analysis of molecular electron density matrices in terms of quasi-atomic orbitals, which was developed in previous investigations, is quantitatively exemplified by a detailed application to the urea molecule. The analysis is found to identify strong and weak covalent bonding interactions as well as intramolecular charge transfers. It yields a qualitative as well as quantitative ab initio description of the bonding structure of this molecule, which raises questions regarding some traditional rationalizations.
Copyright Owner
American Chemical Society
Copyright Date
2015
Language
en
File Format
application/pdf
Citation Information
Aaron C. West, Michael Schmidt, Mark S. Gordon and Klaus Ruedenberg. "A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. III. The Covalent Bonding Structure of Urea" Journal of Physical Chemistry A Vol. 119 Iss. 41 (2015) p. 10368 - 10375 Available at: http://works.bepress.com/mark_gordon/344/
Reprinted (adapted) with permission from Journal of Physical Chemistry A 119 (2015): 10368, doi:10.1021/acs.jpca.5b03400. Copyright 2015 American Chemical Society.