Campus Units

Chemistry, Ames Laboratory

Document Type

Article

Publication Version

Published Version

Publication Date

9-2015

Journal or Book Title

Journal of Physical Chemistry A

Volume

119

Issue

41

First Page

10368

Last Page

10375

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.

Comments

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

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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