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Relativistic Effects on Metal-Metal Bonding. Comparison of the Performance of ECP and Scalar DKH Description on the Picture of Metal-Metal Bonding in Re2Cl8(2-)
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SYSNO ASEP 0348306 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Relativistic Effects on Metal-Metal Bonding. Comparison of the Performance of ECP and Scalar DKH Description on the Picture of Metal-Metal Bonding in Re2Cl8(2-) Author(s) Ponec, Robert (UCHP-M) RID, ORCID, SAI
Bučinský, L. (SK)
Gatti, C. (IT)Source Title Journal of Chemical Theory and Computation . - : American Chemical Society - ISSN 1549-9618
Roč. 6, č. 10 (2010), s. 3113-3121Number of pages 9 s. Language eng - English Country US - United States Keywords relativistic effects ; metal-metal bonding 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 000282840600011 DOI 10.1021/ct100338v Annotation The paper reports the systematic comparison of performance of alternative methods of including the relativistic effects, on the nature of metal-metal bonding in Re2Cl8 (2-) anion. The comparison involved the description using scalar relativistic Douglas-Kroll-Hess (DKH) Hamiltonian with all-electron basis sets and the relativistic effective core potential (ECP) basis sets. The impact of the above methods on the picture of the bonding was analyzed using the so-called domain averaged Fermi holes (DAFH). Besides comparing the impact on the picture of the bonding of the two above methods, the focus was also put on the systematic comparison of the exact AIM generalized form of DAFH analysis with the approximate Mulliken-like approach. 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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