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Domain Averaged Fermi Hole Analysis for Open-Shell Systems
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SYSNO ASEP 0326117 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Domain Averaged Fermi Hole Analysis for Open-Shell Systems Title Analýza doménově průměrovaných Fermiho děr pro systémy s otevřenou slupkou Author(s) Ponec, Robert (UCHP-M) RID, ORCID, SAI
Ferran, F. (ES)Source Title Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 113, č. 19 (2009), s. 5773-5779Number of pages 7 s. Language eng - English Country US - United States Keywords bonding interaction ; methology ; analysis Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GA203/09/0118 GA ČR - Czech Science Foundation (CSF) CEZ AV0Z40720504 - UCHP-M (2005-2011) UT WOS 000265887700037 DOI 10.1021/jp9015245 Annotation The paper reports the extension of the new original methodology for the analysis and visualization of the bonding interactions, known as the analysis of domain averaged Fermi holes (DAFH), to open shell systems. The proposed generalization is based on straightforward reformulation of the original approach within the framework of unrestricted Hartree-Fock (UHF) and/or Kohn-Sham (UKS) level of the theory. The application of the new methodology is demonstrated on the detailed analysis of the picture of the bonding in several simple systems involving doublet state of radical-cation NH3(+) and triplet ground state of the O2 molecule. Workplace Institute of Chemical Process Fundamentals Contact Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Year of Publishing 2010
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