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The Influence of Atoms-in Molecules Methods on Shared Electron Distribution Indices and Domain Averaged Fermi Holes
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SYSNO ASEP 0349252 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title The Influence of Atoms-in Molecules Methods on Shared Electron Distribution Indices and Domain Averaged Fermi Holes Author(s) Bultinck, P. (BE)
Cooper, D.L. (GB)
Ponec, Robert (UCHP-M) RID, ORCID, SAISource Title Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 114, č. 33 (2010), s. 8754-8763Number of pages 10 s. Language eng - English Country US - United States Keywords shared electron distribution index ; domain averaged fermi holes ; atoms in molecules 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 000280962400027 DOI 10.1021/jp101707w Annotation The effect of using different methods to obtain Atoms in Molecules (AIM) on the Shared-Electron Distribution Indices (SEDI) and Domain Averaged Fermi Holes (DAFH) is examined using a test set of diatomic molecules. Use of Bader’s binary AIM model gives significantly different SEDI as a function of internuclear distances than do self consistent Hirshfeld based AIM models. DAFH eigenvectors remain very similar for all AIM among the different methods. The corresponding eigenvalues are found to differ significantly although the sums of complementary eigenvalues show only relatively small changes. The choice of a binary division of molecular space into AIM domains is found to lead to extra structure in SEDI curves, but this probably has limited chemical significance. Workplace Institute of Chemical Process Fundamentals Contact Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Year of Publishing 2011
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