Coupled Cluster evaluation of the frequency dispersion of first and second hyperpolarizabilities of water, methanol, and dimethyl ether

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    Description

    The static and dynamic first (β||) and the second (γ||) hyperpolarizabilities of water, methanol, and dimethyl ether have been evaluated within the response function approach using a hierarchy of coupled cluster levels of approximation and doubly-augmented correlation consistent atomic basis sets. For the three compounds, the electronic β|| and γ|| values calculated at the CCSD and CC3 levels are in good agreement with gas phase electric field-induced second harmonic generation (EFISHG) measurements. In addition, for dimethyl ether, the frequency dispersion of both properties follows closely recent experimental values demonstrating the reliability of these methods and levels of approximation. This also suggests that the vibrational contributions to the EFISHG responses of these molecules are small.
    Période6 sept. 2016
    Titre de l'événementCurrent Trends in Theoretical Chemistry VII
    Type d'événementUne conférence
    EmplacementKraków, PologneAfficher sur la carte

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