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-) (Articolo in rivista)

Type

• Prodotto della ricerca (Classe)
• Articolo in rivista (Classe)

Label

• 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-) (Articolo in rivista) (literal)

Anno

• 2010-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1021/ct100338v (literal)

Alternative label

• Ponec, Robert; Bucinsky, Lukas; Gatti, Carlo (2010)
  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-)
  in Journal of chemical theory and computation; ACS, American chemical society, Washington, DC (Stati Uniti d'America)
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Ponec, Robert; Bucinsky, Lukas; Gatti, Carlo (literal)

Pagina inizio

• 3113 (literal)

Pagina fine

• 3121 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#altreInformazioni

• DOI:10.1021/ct100338v (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 6 (literal)

Rivista

• Journal of chemical theory and computation (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali

• 9 (literal)

Note

• ISI Web of Science (WOS) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• 1. Institute of Chemical Process Fundamentals, Academy of Sciences of the Czech Republic V.V.i., Prague 6, Suchdol 2, 165 02 Czech Republic . 2. Institute of Physical Chemistry and Chemical Physics, SloVak UniVersity of Technology in BratislaVa, BratislaVa, SloVakia 3. Istituto di Scienze e Tecnologie Molecolari del CNR (CNR-ISTM) e Dipartimento di Chimica Fisica ed Elettrochimica, UniVersita` di Milano, Via Golgi 19, I-20133, Milano, Italy (literal)

Titolo

• 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-) (literal)

Abstract

• This paper reports a systematic comparison of the performance of alternative methods of including relativistic effects on the nature of metal-metal bonding in the Re2Cl8 2- anion. The comparison involved the description using a scalar relativistic Douglas-Kroll-Hess (DKH2) 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 used in an earlier DAFH study of ReRe bonding. It has been shown that in contrast to descriptions using ECP basis sets where the differences in the picture of the bonding emerging from the approximate and \"exact\" DAFH analysis are only marginal, the approximate DAFH approach has been found to dramatically fail in the case of all-electron basis sets required for the description in terms of the Douglas-Kroll-Hess (DKH2) Hamiltonian. (literal)

Editore

• ACS, American chemical society (Editore)

Prodotto di

• Nanoingegneria chimica ab-initio: struttura, legame e proprieta' di materiali di interesse tecnologico e dinamica di nanosistemi per il controllo della loro reattivita' chimica (PM.P07.002.003) (Modulo)
• Istituto di scienze e tecnologie molecolari (ISTM) (Istituto)

Autore CNR

• CARLO EDOARDO GATTI (Persona)

Insieme di parole chiave

• Keywords of "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-)" (Insieme di parole chiave)

Incoming links:

Prodotto

• Istituto di scienze e tecnologie molecolari (ISTM) (Istituto)
• Nanoingegneria chimica ab-initio: struttura, legame e proprieta' di materiali di interesse tecnologico e dinamica di nanosistemi per il controllo della loro reattivita' chimica (PM.P07.002.003) (Modulo)

Autore CNR di

• CARLO EDOARDO GATTI (Persona)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Journal of chemical theory and computation (Rivista)

Editore di

• ACS, American chemical society (Editore)

Insieme di parole chiave di

• Keywords of "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-)" (Insieme di parole chiave)