Coupled cluster calculations of the ground state potential and interaction induced electric properties of the mixed dimers of helium, neon and argon (Articolo in rivista)

Type

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

Label

• Coupled cluster calculations of the ground state potential and interaction induced electric properties of the mixed dimers of helium, neon and argon (Articolo in rivista) (literal)

Anno

• 2004-01-01T00:00:00+01:00 (literal)

Alternative label

• Lòpez Cacheiro, J.; Fernàndez, B.; Marchesan, D.; Coriani, S.; Haettig, C.; Rizzo, A. (2004)
  Coupled cluster calculations of the ground state potential and interaction induced electric properties of the mixed dimers of helium, neon and argon
  in Molecular physics (Print)
  (literal)

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

• Lòpez Cacheiro, J.; Fernàndez, B.; Marchesan, D.; Coriani, S.; Haettig, C.; Rizzo, A. (literal)

Pagina inizio

• 101 (literal)

Pagina fine

• 110 (literal)

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

• 102 (literal)

Rivista

• Molecular physics (Rivista)

Note

• ISI Web of Science (WOS) (literal)

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

• Department of Physical Chemistry, Faculty of Chemistry, University of Santiago de Compostela, E-15782 Santiago de Compostela, Spain Dipartimento di Science Chimiche, Universita` degli Studi di Trieste, Via Licio Giorgieri 1, I-34127 Trieste, Italy Forschungszentrum Karlsruhe, Institute of Nanotechnology, PO Box 3640, D-76021 Karlsruhe, Germany 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 (literal)

Titolo

• Coupled cluster calculations of the ground state potential and interaction induced electric properties of the mixed dimers of helium, neon and argon (literal)

Abstract

• Using augmented polarized correlation consistent basis sets extended with midbond functions, we evaluate the ground state interaction potential and the induced electric dipole polarizabilities and first and second hyperpolarizabilities of the He–Ar, Ne–Ar and He–Ne van der Waals complexes. For the calculation of the potential we resort to the coupled cluster singles and doubles (CCSD) model corrected for triple excitations, CCSD(T), whereas properties are evaluated with CCSD response theory. As a check of the quality of the potential, the rovibrational spectrum and the gas second virial coefficients are evaluated. The rovibrational spectra improve previously available theoretical results, although the dissociation energies are probably still slightly underestimated. For the gas second virial coefficients the agreement with experiment is satisfactory. The frequency dependence of the interaction (hyper)polarizabilities is analysed and a comparison with previous results on the mixed dimers and the pure gases is made. (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)