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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 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Are Orbital-Resolved Shared-Electron Distribution Indices and Cioslowski Covalent Bond Orders Useful for Molecules? Tvůrce(i) Cooper, D.L. (GB)
Ponec, Robert (UCHP-M) RID, ORCID, SAI
Kohout, M. (DE)Zdroj.dok. Molecular Physics. - : Taylor & Francis - ISSN 0026-8976
Roč. 113, 13-14 (2015), s. 1682-1689Poč.str. 8 s. Jazyk dok. eng - angličtina Země vyd. GB - Velká Británie Klíč. slova domain averaged fermi holes ; shared electron-distribution indices ; Cioslowski covalent bond orders Vědní obor RIV CC - Organická chemie Institucionální podpora UCHP-M - RVO:67985858 UT WOS 000357933400019 EID SCOPUS 84937731677 DOI https://doi.org/10.1080/00268976.2015.1004377 Anotace 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. Pracoviště Ústav chemických procesů Kontakt Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Rok sběru 2016
Number of the records: 1