Ab initio calculation of the frequency-dependent interaction induced hyperpolarizability of Ar2

Berta Fernández
Department of Physical Chemistry, Faculty of Chemistry, University of Santiago de Compostela, E-15706 Santiago de Compostela, Spain

Christof Hättig
Department of Chemistry, Århus University, DK-8000 Århus C, Denmark

Henrik Koch
Department of Chemistry, University of Odense, DK-5230 Odense M, Denmark

Antonio Rizzo
Istituto di Chimica Quantistica ed Energetica Moleculare del Consiglio Nazionale delle Ricerche, I-56126 Pisa, Italy

J. Chem. Phys. 110, 2872-2882 (1999).
(Received 17 September 1998; accepted 3 November 1998)

The frequency-dependent interaction induced polarizability and second hyperpolarizability of the argon dimer are computed for a range of internuclear distances employing the coupled cluster singles and doubles response approach. The frequency-dependence of the interaction induced properties is treated through second order in the frequency arguments using expansions in Cauchy moments and hyperpolarizability dispersion coefficients. The dielectric, the refractivity, the Kerr and the hyperpolarizability second virial coefficients are computed for a range of temperatures employing a recent accurate ab initio potential for the ground state of the argon dimer. For most of the computed virial coefficients good agreement is obtained between the present ab initio results and the available experimental data.

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