Electron Structure of Iron Chalcogenide Clusters {Fe3Q} from AIM and ELF Data: Effect of Hydrogen Atoms on Interatomic Interactions Full article
Journal |
The Journal of Physical Chemistry A
ISSN: 1089-5639 , E-ISSN: 1520-5215 |
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Output data | Year: 2009, Volume: 113, Number: 2, Pages: 474-479 Pages count : 6 DOI: 10.1021/jp805941n | ||||||
Tags | DENSITY-FUNCTIONAL THEORY; TRANSITION-METAL HYDRIDES; CORRELATION-ENERGY; CARBONYL CLUSTERS; TELOCALIZATIONSE; APPROXIMATION; REACTIVITY; COMPLEXES | ||||||
Authors |
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Affiliations |
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Funding (1)
1 | Russian Foundation for Basic Research | 08-03-00826 |
Abstract:
The electronic structure of [Fe3(µ3-Q)(CO)9]2- and [(µ-H)2Fe3(µ3-Q)(CO)9] (Q ) S, Se, and Te) complexes is studied with topological methods AIM and ELF. Fe-Fe bonds in [(µ-H)2Fe3(µ3-Q)(CO)9] complexes are shown to break down in the presence of H atoms.
Cite:
Rizhikov M.R.
, Kozlova S.G.
, Konchenko S.N.
Electron Structure of Iron Chalcogenide Clusters {Fe3Q} from AIM and ELF Data: Effect of Hydrogen Atoms on Interatomic Interactions
The Journal of Physical Chemistry A. 2009. V.113. N2. P.474-479. DOI: 10.1021/jp805941n WOS Scopus РИНЦ
Electron Structure of Iron Chalcogenide Clusters {Fe3Q} from AIM and ELF Data: Effect of Hydrogen Atoms on Interatomic Interactions
The Journal of Physical Chemistry A. 2009. V.113. N2. P.474-479. DOI: 10.1021/jp805941n WOS Scopus РИНЦ
Dates:
Submitted: | Jul 6, 2008 |
Accepted: | Oct 23, 2008 |
Published online: | Dec 2, 2008 |
Published print: | Jan 15, 2009 |
Identifiers:
Web of science | WOS:000262324300013 |
Scopus | 2-s2.0-62149112219 |
Elibrary | 13612925 |
Chemical Abstracts | 2008:1454232 |
Chemical Abstracts (print) | 150:41936 |
OpenAlex | W2004006468 |