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Are Orbital-Resolved Shared-Electron Distribution Indices and Cioslowski Covalent Bond Orders Useful for Molecules?
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SYSNO ASEP 0446890 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Are Orbital-Resolved Shared-Electron Distribution Indices and Cioslowski Covalent Bond Orders Useful for Molecules? Author(s) Cooper, D.L. (GB)
Ponec, Robert (UCHP-M) RID, ORCID, SAI
Kohout, M. (DE)Source Title Molecular Physics. - : Taylor & Francis - ISSN 0026-8976
Roč. 113, 13-14 (2015), s. 1682-1689Number of pages 8 s. Language eng - English Country GB - United Kingdom Keywords domain averaged fermi holes ; shared electron-distribution indices ; Cioslowski covalent bond orders Subject RIV CC - Organic Chemistry Institutional support UCHP-M - RVO:67985858 UT WOS 000357933400019 EID SCOPUS 84937731677 DOI 10.1080/00268976.2015.1004377 Annotation Values of a delocalisation index that is also known as the shared-electron distribution index can be resolved into contributions from individual domain-averaged Fermi hole functions. In order to assess the utility of this approach, as well as of the partitioning of Cioslowski covalent bond orders into contributions associated with individual localised natural orbitals, results are examined for three molecular test cases: HeH and Be2 are considered for short nuclear separations, for which these systems are demonstrably not bound, and the σ framework of N2 near its equilibrium geometry is examined. Workplace Institute of Chemical Process Fundamentals Contact Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Year of Publishing 2016
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