title: A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. III. The Covalent Bonding Structure of Urea.
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.
authors.affiliation: Department of Chemistry and Ames Laboratory USDOE, Iowa State University , Ames, Iowa 50011, United States.
authors.forename: Aaron C
authors.initials: AC
authors.lastname: West
authors.affiliation: Department of Chemistry and Ames Laboratory USDOE, Iowa State University , Ames, Iowa 50011, United States.
authors.forename: Michael W
authors.initials: MW
authors.lastname: Schmidt
authors.affiliation: Department of Chemistry and Ames Laboratory USDOE, Iowa State University , Ames, Iowa 50011, United States.
authors.forename: Mark S
authors.initials: MS
authors.lastname: Gordon
authors.affiliation: Department of Chemistry and Ames Laboratory USDOE, Iowa State University , Ames, Iowa 50011, United States.
authors.forename: Klaus
authors.initials: K
authors.lastname: Ruedenberg