Can we treat ab initio atomic charges and bond orders as conformation-independent electronic structure descriptors?
Author:
Affiliation:
1. Taras Shevchenko National University of Kyiv
2. Faculty of Physics
3. Kyiv 01601
4. Ukraine
5. Department of Molecular and Quantum Biophysics
6. Institute of Molecular Biology and Genetics
7. National Academy of Sciences of Ukraine
8. Kyiv 03680
Abstract
It is shown that atomic charges and bond orders of 2′-deoxycytidine depend on the molecule conformation.
Publisher
Royal Society of Chemistry (RSC)
Subject
General Chemical Engineering,General Chemistry
Link
http://pubs.rsc.org/en/content/articlepdf/2016/RA/C6RA17055B
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5. E. R. Davidson , Reduced Density Matrices in Quantum Chemistry (Theoretical chemistry: a series of monographs, v. 6), Academic Press Inc., 1976
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