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Generalized Population Analysis of Three-Center Two-Electron Bonding
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SYSNO ASEP 0104852 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Ostatní články Title Generalized Population Analysis of Three-Center Two-Electron Bonding Title Zobecněná populační analysa.třícentrické dvouelektronové vazby Author(s) Ponec, Robert (UCHP-M) RID, ORCID, SAI
Cooper, D. L. (GB)Source Title International Journal of Quantum Chemistry. - : Wiley - ISSN 0020-7608
Roč. 97, č. 6 (2004), s. 1002-1011Number of pages 10 s. Language eng - English Country GB - United Kingdom Keywords multicenter bonding ; generalized population analysis ; post-Hartree Fock wave functions Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects IAA4072006 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) OC D9.20 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z4072921 - UCHP-M Annotation Modern valence bond theory, in its spin-coupled (SC) form, is used to assess the utility of generalized population analysis, using correlated density matrices, for identifying patterns of three-center two-electron bonding in B2H6, B3H8-, and CH2Li2. The effect on the relevant three-center indices of including electron correlation, via the SC method, is assessed by means of comparison with analogous Hartree-Fock values Workplace Institute of Chemical Process Fundamentals Contact Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Year of Publishing 2005
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