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

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

Altmetrics

Downloads

29 downloads since deposited on 15 Nov 2013
8 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:05 Apr 2016 17:03
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

Preview Icon on Download
Preview
Content: Accepted Version
Filetype: PDF
Size: 126kB
View at publisher

TrendTerms

TrendTerms displays relevant terms of the abstract of this publication and related documents on a map. The terms and their relations were extracted from ZORA using word statistics. Their timelines are taken from ZORA as well. The bubble size of a term is proportional to the number of documents where the term occurs. Red, orange, yellow and green colors are used for terms that occur in the current document; red indicates high interlinkedness of a term with other terms, orange, yellow and green decreasing interlinkedness. Blue is used for terms that have a relation with the terms in this document, but occur in other documents.
You can navigate and zoom the map. Mouse-hovering a term displays its timeline, clicking it yields the associated documents.

Author Collaborations