The molecular electric quadrupole moment and electric-field-gradient induced birefringence (Buckingham effect) of Cl2 (Articolo in rivista)

Type
Label
  • The molecular electric quadrupole moment and electric-field-gradient induced birefringence (Buckingham effect) of Cl2 (Articolo in rivista) (literal)
Anno
  • 2004-01-01T00:00:00+01:00 (literal)
Alternative label
  • Cappelli, C.; Ekstroem, U.; Rizzo, A.; Coriani, S. (2004)
    The molecular electric quadrupole moment and electric-field-gradient induced birefringence (Buckingham effect) of Cl2
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Cappelli, C.; Ekstroem, U.; Rizzo, A.; Coriani, S. (literal)
Pagina inizio
  • 365 (literal)
Pagina fine
  • 380 (literal)
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  • 4 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Istituto per i Processi Chimico-Fisici del CNR, Area della Ricerca, via G. Moruzzi 1, I-56126 Pisa, Italy Dipartimento di Scienze Chimiche, Università degli Studi di Trieste, Via L. Giorgieri 1, I-34127 Trieste, Italy (literal)
Titolo
  • The molecular electric quadrupole moment and electric-field-gradient induced birefringence (Buckingham effect) of Cl2 (literal)
Abstract
  • An ab initio investigation of the molecular properties rationalizing the electric-field-gradient induced birefringence (Buckingham effect) for Cl2 is presented. The quadrupole moment is determined using hierarchies of basis sets and wavefunction models. The electric dipole polarizability, the dipole-dipole-quadrupole and dipole-dipole-magnetic dipole hyperpolarizabilities are determined exploiting a Coupled Cluster Singles and Doubles (CCSD) response approach. The properties are zero-point vibrationally averaged, and the contribution of excited ro-vibrational states accounted for. To this end, the interatomic 1Sigma+g ground state potential has been computed at CCSD plus perturbative triples - CCSD(T) - level employing a large augmented correlation consistent basis set. The effect of relativity is estimated at the Dirac-Hartree-Fock level. Our best value for the quadrupole moment of Cl2 is (2.327 +/- 0.010) au and it is in excellent agreement with experiment which, after revision and dependent on the procedure employed for correcting the original estimate of (2.24 +/- 0.04) au of Graham et al., [Mol. Phys., 93, 49, (1998)], ranges from (2.31 +/- 0.04) au to (2.36 +/- 0.04) au. (literal)
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