A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. III. The Covalent Bonding Structure of Urea
| dc.contributor.author | West, Aaron | |
| dc.contributor.author | Schmidt, Michael | |
| dc.contributor.author | Gordon, Mark | |
| dc.contributor.author | Ruedenberg, Klaus | |
| dc.contributor.department | Ames National Laboratory | |
| dc.contributor.department | Department of Chemistry | |
| dc.contributor.department | Ames Laboratory | |
| dc.date | 2018-02-17T08:58:09.000 | |
| dc.date.accessioned | 2020-06-30T01:21:17Z | |
| dc.date.available | 2020-06-30T01:21:17Z | |
| dc.date.copyright | Thu Jan 01 00:00:00 UTC 2015 | |
| dc.date.issued | 2015-09-01 | |
| dc.description.abstract | <p>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.</p> | |
| dc.description.comments | <p>Reprinted (adapted) with permission from <em>Journal of Physical Chemistry A</em> 119 (2015): 10368, doi:<a href="http://dx.doi.org/10.1021/acs.jpca.5b03400" target="_blank">10.1021/acs.jpca.5b03400</a>. Copyright 2015 American Chemical Society.</p> | |
| dc.format.mimetype | application/pdf | |
| dc.identifier | archive/lib.dr.iastate.edu/chem_pubs/585/ | |
| dc.identifier.articleid | 1624 | |
| dc.identifier.contextkey | 7949674 | |
| dc.identifier.s3bucket | isulib-bepress-aws-west | |
| dc.identifier.submissionpath | chem_pubs/585 | |
| dc.identifier.uri | https://dr.lib.iastate.edu/handle/20.500.12876/15057 | |
| dc.language.iso | en | |
| dc.source.bitstream | archive/lib.dr.iastate.edu/chem_pubs/585/0-L_2015_Gordon_ComprehensiveAnalysisIII.pdf|||Sat Jan 15 01:02:10 UTC 2022 | |
| dc.source.bitstream | archive/lib.dr.iastate.edu/chem_pubs/585/2015_Gordon_ComprehensiveAnalysisIII.pdf|||Sat Jan 15 01:02:12 UTC 2022 | |
| dc.source.uri | 10.1021/acs.jpca.5b03400 | |
| dc.subject.disciplines | Chemistry | |
| dc.title | A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. III. The Covalent Bonding Structure of Urea | |
| dc.type | article | |
| dc.type.genre | article | |
| dspace.entity.type | Publication | |
| relation.isAuthorOfPublication | 1a5927c0-5a5f-440e-86e0-9da8dc6afda0 | |
| relation.isOrgUnitOfPublication | 25913818-6714-4be5-89a6-f70c8facdf7e | |
| relation.isOrgUnitOfPublication | 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11 |
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