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Extracting chemical information from plane wave calculations by a 3D `fuzzy atoms' analysis


Bako, I; Stirling, A; Seitsonen, A P; Mayer, I (2013). Extracting chemical information from plane wave calculations by a 3D `fuzzy atoms' analysis. Chemical Physics Letters, 563:97-101.

Abstract

Bond order and valence indices have been calculated by the method of the three-dimensional `fuzzy atoms' analysis, using the numerical molecular orbitals obtained from plane wave DFT calculations, i.e., without introducing any external atom-centered functions. Weight functions of both Hirshfeld and Becke types have been applied. The results are rather close to the similar `fuzzy atoms' ones obtained by using atom-centered basis sets and agree well with the chemical expectations, stressing the power of the genuine chemical concepts. (C) 2013 Elsevier B. V. All rights reserved.

Abstract

Bond order and valence indices have been calculated by the method of the three-dimensional `fuzzy atoms' analysis, using the numerical molecular orbitals obtained from plane wave DFT calculations, i.e., without introducing any external atom-centered functions. Weight functions of both Hirshfeld and Becke types have been applied. The results are rather close to the similar `fuzzy atoms' ones obtained by using atom-centered basis sets and agree well with the chemical expectations, stressing the power of the genuine chemical concepts. (C) 2013 Elsevier B. V. All rights reserved.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Scopus Subject Areas:Physical Sciences > General Physics and Astronomy
Physical Sciences > Physical and Theoretical Chemistry
Language:English
Date:2013
Deposited On:15 Nov 2013 13:51
Last Modified:30 Jul 2020 10:04
Publisher:Elsevier
ISSN:0009-2614
OA Status:Green
Publisher DOI:https://doi.org/10.1016/j.cplett.2013.01.059
Official URL:http://www.sciencedirect.com/science/article/pii/S0009261413001644

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