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-)

0348306 - ÚCHP 2011 RIV US eng J - Journal Article
Ponec, Robert - Bučinský, L. - Gatti, C.
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-).
Journal of Chemical Theory and Computation. Roč. 6, č. 10 (2010), s. 3113-3121. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR GA203/09/0118
Grant - others:VEGA(SK) 1/0817/08; VEGA(SK) 1/0127/09; APVV(SK) 0093-07
Institutional research plan: CEZ:AV0Z40720504
Keywords : relativistic effects * metal-metal bonding
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.138, year: 2010

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.
Permanent Link: http://hdl.handle.net/11104/0188869