New basis sets for the evaluation of the CO-Ne van der Waals complex interaction induced electric dipole moment and polarizability surfaces (Articolo in rivista)

Type

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

Label

• New basis sets for the evaluation of the CO-Ne van der Waals complex interaction induced electric dipole moment and polarizability surfaces (Articolo in rivista) (literal)

Anno

• 2012-01-01T00:00:00+01:00 (literal)

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

• 10.1080/00268976.2012.702933 (literal)

Alternative label

• Baranowska-Laczkowska, A; Fernandez, B; Rizzo, A; Jansik, B (2012)
  New basis sets for the evaluation of the CO-Ne van der Waals complex interaction induced electric dipole moment and polarizability surfaces
  in Molecular physics (Online)
  (literal)

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

• Baranowska-Laczkowska, A; Fernandez, B; Rizzo, A; Jansik, B (literal)

Pagina inizio

• 2503 (literal)

Pagina fine

• 2512 (literal)

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

• http://www.tandfonline.com/doi/abs/10.1080/00268976.2012.702933 (literal)

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

• 110 (literal)

Rivista

• Molecular physics (Rivista)

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

• 10 (literal)

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

• 19-20 (literal)

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

• a Institute of Physics, Kazimierz Wielki University, Plac Weyssenhoffa 11, PL-85072 Bydgoszcz, Poland; b Department of Physical Chemistry and Center for Research in Biological Chemistry and Molecular Materials (CIQUS), University of Santiago de Compostela, E-15782 Santiago de Compostela, Spain; c Istituto per i Processi Chimico-Fisici del Consiglio Nazionale delle Ricerche, Area della Ricerca, via G. Moruzzi 1, loc. S. Cataldo, I-56124 Pisa, Italy; d Teoretisk Kemi, Kemisk Institut, Aarhus Universitet, Langelandsgade, 140, 8000 Aarhus C, Denmark (literal)

Titolo

• New basis sets for the evaluation of the CO-Ne van der Waals complex interaction induced electric dipole moment and polarizability surfaces (literal)

Abstract

• Using the coupled cluster singles and doubles method together with the recently developed LPol-n (n = ds, dl, fs, fl), the aug-pc-2, the SVPD, the TZVPD and Dunning's x-aug-cc-pVXZ basis sets, we calculate the interaction induced electric dipole moment and polarizability of the CO-Ne van der Waals complex. We consider the effect of extending the bases with different sets of mid-bond functions, and after a systematic basis set study carried out at a representative set of intermolecular geometries, we select the aug-cc-pVTZ, the aug-pc-2, the LPol-fs and the TZVPD bases with a set of 3s3p2d1f1g mid-bond functions placed in the middle of the van der Waals bond for the evaluation of the whole interaction induced property surfaces. After having determined the optimal parameters of appropriate analytical functions fitting the interaction induced properties, the resulting surfaces are used in semiclassical calculations of the dielectric and refractivity second virial coefficients of the system. All through this study the results obtained with Dunning's basis set hierarchy and reported in Phys. Chem. Chem. Phys., 11, 9871 (2009) are taken as reference. (literal)

Prodotto di

• Istituto per i processi chimico-fisici (IPCF) (Istituto)
• Approccio teorico-computazionale per lo studio delle proprietà spettroscopiche di molecole, aggregati e materiali. (MD.P01.026.007) (Modulo)

Autore CNR

• ANTONIO RIZZO (Persona)

Insieme di parole chiave

• Keywords of "New basis sets for the evaluation of the CO-Ne van der Waals complex interaction induced electric dipole moment and polarizability surfaces" (Insieme di parole chiave)

Incoming links:

Prodotto

• Istituto per i processi chimico-fisici (IPCF) (Istituto)
• Approccio teorico-computazionale per lo studio delle proprietà spettroscopiche di molecole, aggregati e materiali. (MD.P01.026.007) (Modulo)

Autore CNR di

• ANTONIO RIZZO (Persona)

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

• Molecular physics (Rivista)

Insieme di parole chiave di

• Keywords of "New basis sets for the evaluation of the CO-Ne van der Waals complex interaction induced electric dipole moment and polarizability surfaces" (Insieme di parole chiave)