Antonio Rizzo^a; Sonia Coriani^b; Domenico Marchesan^b; Javier López Cacheiro^c; Berta Fernández^c; Christof Hättig^d
a Istituto per i Processi Chimico-Fisici del Consiglio Nazionale delle Ricerche, Area della Ricerca, I-56124 Pisa, Italy
^b Dipartimento di Scienze Chimiche, Universitagrave degli studi di Trieste, I-34127 Trieste, Italy
^c Department of Physical Chemistry, Faculty of Chemistry, University of Santiago de Compostela, E-15782 Santiago de Compostela, Spain
^d Forschungszentrum Karlsruhe, Institute of Nanotechnology, D-76021 Karlsruhe, Germany

Mol. Phys. 104, 305-318 (2006).
(Received 12 June 2005; in final form 1 August 2005)

A computational study of the density dependence of the refractivity and dielectric constants, the electric-field induced second harmonic generation (ESHG) hyperpolarizabilities and of the Kerr constants of binary mixtures of helium, neon and argon is presented. Potentials and interaction properties of the homonuclear A₂ and heteronuclear AB dimers (A,B = He, Ne, Ar) are taken from a previous study [J. López Cacheiro, B. Fernández, D. Marchesan, S. Coriani, C. Hättig, A. Rizzo. Molec. Phys., 102, 101 (2004)]. Dispersion coefficients for the second virial coefficients allow for the determination of the density dependence at any frequency far from the lowest resonance. Fully quantum mechanical results are presented and a comparison with the corresponding classical estimates is discussed. Deep minima are predicted to occur in the ESHG second virial coefficient curve drawn as a function of the molar fraction of one of the components in binary mixtures of He/Ar and Ne/Ar. This phenomenon, observed over a wide range of temperatures, should be easily verifyable experimentally.

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