Theoretical gas and dielectric second virial coefficients of CO-Ar (Articolo in rivista)

Type

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

Label

• Theoretical gas and dielectric second virial coefficients of CO-Ar (Articolo in rivista) (literal)

Anno

• 2008-01-01T00:00:00+01:00 (literal)

Alternative label

• Cacheiro, J.L.; Fernandez, B.; Rizzo, A.; Jansík, B.; Pedersen, T. B. (2008)
  Theoretical gas and dielectric second virial coefficients of CO-Ar
  in Molecular physics (Print)
  (literal)

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

• Cacheiro, J.L.; Fernandez, B.; Rizzo, A.; Jansík, B.; Pedersen, T. B. (literal)

Pagina inizio

• 881 (literal)

Pagina fine

• 892 (literal)

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

• 106 (literal)

Rivista

• Molecular physics (Rivista)

Note

• ISI Web of Science (WOS) (literal)

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

• J. L. C., B. F.: Faculty of Chemistry, Department of Physical Chemistry, University of Santiago de Compostela, Santiago de Compostela, Spain A. R.: Istituto per i Processi Chimico-Fisici del Consiglio Nazionale delle Ricerche, Area della Ricerca, Pisa, Italy B. J.: Teoretisk Kemi, Kemisk Institut, Aarhus Universitet, Aarhus, Denmark T. B. P.: Department of Theoretical Chemistry, Chemical Center, University of Lund, Lund, Sweden (literal)

Titolo

• Theoretical gas and dielectric second virial coefficients of CO-Ar (literal)

Abstract

• Using coupled cluster singles and doubles linear response theory and the d-aug-cc-pVTZ basis set extended with a 3s3p2d1f1g set of midbond functions, the interaction induced electric dipole polarisability surface of the CO–Ar van der Waals complex is computed. Combining this surface with accurate intermolecular potential energy and electric dipole surfaces, the pressure and dielectric second virial coefficients of the complex are calculated by a classical statistical approach. Excellent agreement with experimental results (to within the experimental error bars) is obtained for the pressure second virial coefficient over a range of temperatures. No previous experimental or theoretical investigations have been carried out for the dielectric second virial coefficient, B_epsilon(T), which is estimated to be about 1.9 cm^6 mol-1 at room temperature. This value results from a balance of terms due to the interaction induced electric dipole polarisability (predominant at high temperatures) and orientational electric dipole contributions. (literal)

Prodotto di

• Institute for chemical and physical processes (IPCF) (Istituto)
• Modellizzazione di proprietà e reattività di molecole biologiche e biomimetiche (MD.P01.013.001) (Modulo)

Autore CNR

• ANTONIO RIZZO (Unità di personale interno)

Incoming links:

Prodotto

• Institute for chemical and physical processes (IPCF) (Istituto)
• Modellizzazione di proprietà e reattività di molecole biologiche e biomimetiche (MD.P01.013.001) (Modulo)

Autore CNR di

• ANTONIO RIZZO (Unità di personale interno)

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

• Molecular physics (Rivista)