Header

UZH-Logo

Maintenance Infos

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.

Statistics

Citations

3 citations in Web of Science®
3 citations in Scopus®
Google Scholar™

Altmetrics

Downloads

34 downloads since deposited on 15 Nov 2013
10 downloads since 12 months
Detailed statistics

Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:2013
Deposited On:15 Nov 2013 13:51
Last Modified:07 Dec 2017 22:56
Publisher:Elsevier
ISSN:0009-2614
Publisher DOI:https://doi.org/10.1016/j.cplett.2013.01.059
Official URL:http://www.sciencedirect.com/science/article/pii/S0009261413001644

Download

Download PDF  'Extracting chemical information from plane wave calculations by a 3D `fuzzy atoms' analysis'.
Preview
Content: Accepted Version
Filetype: PDF
Size: 126kB
View at publisher