A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. III. The Covalent Bonding Structure of Urea

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2015-09-01
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West, Aaron
Schmidt, Michael
Ruedenberg, Klaus
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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.

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Reprinted (adapted) with permission from Journal of Physical Chemistry A 119 (2015): 10368, doi:10.1021/acs.jpca.5b03400. Copyright 2015 American Chemical Society.

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Thu Jan 01 00:00:00 UTC 2015
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