An indirect approach to the determination of the nuclear quadrupole moment by four-component relativistic DFT in molecular calculations (Articolo in rivista)

Type

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

Label

• An indirect approach to the determination of the nuclear quadrupole moment by four-component relativistic DFT in molecular calculations (Articolo in rivista) (literal)

Anno

• 2007-01-01T00:00:00+01:00 (literal)

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

• 10.1016/j.cplett.2007.05.108 (literal)

Alternative label

• Belpassi, L.; Tarantelli, F.; Sgamellotti, A.; Gotz, A.W.; Visscher, L. (2007)
  An indirect approach to the determination of the nuclear quadrupole moment by four-component relativistic DFT in molecular calculations
  in Chemical physics letters (Print)
  (literal)

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

• Belpassi, L.; Tarantelli, F.; Sgamellotti, A.; Gotz, A.W.; Visscher, L. (literal)

Pagina inizio

• 233 (literal)

Pagina fine

• 237 (literal)

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

• 442 (literal)

Rivista

• Chemical physics letters (Rivista)

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

• 5 (literal)

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

• 4-6 (literal)

Note

• ISI Web of Science (WOS) (literal)

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

• ISTM-CNR, Sezione di Perugia Dip. di Chimica, Universita' degli Studi di Perugia Vrije Univ Amsterdam, Fac Sci, Dept Theoret Chem, NL-1081 HV Amsterdam, Netherlands (literal)

Titolo

• An indirect approach to the determination of the nuclear quadrupole moment by four-component relativistic DFT in molecular calculations (literal)

Abstract

• Commonly used exchange-correlations functionals are known to produce inaccurate electric field gradient (EFG) values at the nuclei of transition metals and heavy atoms in molecular calculations. This makes density functional theory (DFT) essentially inapplicable for the determination of nuclear quadrupole moments (NQM) from absolute EFG estimates. However, in a recently proposed indirect approach, the NQM is deter-mined from the changes in the EFG along a series of molecules. We investigate this indirect approach within four-component relativistic DFT, showing that, at least in a series of chemically strictly related molecules, EFG variations can be computed quite accurately. This leads to surprisingly stable and reliable estimates of the NQM, even in notoriously 'difficult' cases such as Au-197. (literal)

Prodotto di

• Istituto di scienze e tecnologie molecolari (ISTM) (Istituto)
• Metodi quantomeccanici per sistemi contenenti atomi pesanti (PM.P07.003.003) (Modulo)

Autore CNR

• LEONARDO BELPASSI (Persona)
• FRANCESCO TARANTELLI (Persona)
• ANTONIO SGAMELLOTTI (Unità di personale esterno)

Insieme di parole chiave

• Keywords of "An indirect approach to the determination of the nuclear quadrupole moment by four-component relativistic DFT in molecular calculations" (Insieme di parole chiave)

Incoming links:

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

• Chemical physics letters (Rivista)

Prodotto

• Istituto di scienze e tecnologie molecolari (ISTM) (Istituto)
• Metodi quantomeccanici per sistemi contenenti atomi pesanti (PM.P07.003.003) (Modulo)

Autore CNR di

• ANTONIO SGAMELLOTTI (Unità di personale esterno)
• FRANCESCO TARANTELLI (Persona)
• LEONARDO BELPASSI (Persona)

Insieme di parole chiave di

• Keywords of "An indirect approach to the determination of the nuclear quadrupole moment by four-component relativistic DFT in molecular calculations" (Insieme di parole chiave)