Počet záznamů: 1
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 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název 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-) Tvůrce(i) Ponec, Robert (UCHP-M) RID, ORCID, SAI
Bučinský, L. (SK)
Gatti, C. (IT)Zdroj.dok. Journal of Chemical Theory and Computation . - : American Chemical Society - ISSN 1549-9618
Roč. 6, č. 10 (2010), s. 3113-3121Poč.str. 9 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova relativistic effects ; metal-metal bonding Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP GA203/09/0118 GA ČR - Grantová agentura ČR CEZ AV0Z40720504 - UCHP-M (2005-2011) UT WOS 000282840600011 DOI 10.1021/ct100338v Anotace 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. Pracoviště Ústav chemických procesů Kontakt Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Rok sběru 2011
Počet záznamů: 1