Density dependence of electric properties of binary mixtures of inert gases

Antonio Rizzoa; Sonia Corianib; Domenico Marchesanb; Javier López Cacheiroc; Berta Fernándezc; Christof Hättigd
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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