Ab initio study of the circular intensity difference in electric-field-induced second harmonic generation of chiral natural amino acids (Articolo in rivista)

Type
Label
  • Ab initio study of the circular intensity difference in electric-field-induced second harmonic generation of chiral natural amino acids (Articolo in rivista) (literal)
Anno
  • 2013-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1039/c2cp42792c (literal)
Alternative label
  • Rizzo, Antonio; Ågren, Hans (2013)
    Ab initio study of the circular intensity difference in electric-field-induced second harmonic generation of chiral natural amino acids
    in PCCP. Physical chemistry chemical physics (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Rizzo, Antonio; Ågren, Hans (literal)
Pagina inizio
  • 1198 (literal)
Pagina fine
  • 1207 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://www.scopus.com/record/display.url?eid=2-s2.0-84871733320&origin=inward (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 15 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 4 (literal)
Note
  • Scopu (literal)
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Istituto Per I Processi Chimico Fisici, Pisa; AlbaNova University Center (literal)
Titolo
  • Ab initio study of the circular intensity difference in electric-field-induced second harmonic generation of chiral natural amino acids (literal)
Abstract
  • We present a systematic computational study of circular intensity difference (CID) in electric-field-induced second harmonic generation (EFISHG) of some representative chiral natural amino acids (Alanine, Arginine, Aspartic Acid, Cysteine and Tryptophan), taking into account the electric-dipole, electric-quadrupole and magnetic-dipole interactions. The calculations are performed by applying cubic response theory at both Hartree-Fock and Density Functional theory levels, the latter with the popular Becke-three parameters, Lee, Yang and Parr (B3LYP) functional. Special focus is given to the basis set, electron correlation and origin dependence of the properties. The full set of molecular parameters defined by Lam and Thirunamachandran in their reference theoretical paper published in 1982 [J. Chem. Phys., 1982, 77, 3810] is obtained and discussed. This permits the prediction of the CID observable for different possible experimental setups. © the Owner Societies 2013. (literal)
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