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*Ab initio* calculation of the refractivity and hyperpolarizability second
virial coefficients of neon gas

Christof Hättig^{1},
Javier López Cachiero^{2},
Berta Fernández^{2},
and Antonio Rizzo^{3*}

^{1}*
Forschungszentrum Karlsruhe, Institute of Nanotechnology,
PO Box 3640, D-76021 Karlsruhe, Germany
*

^{2}* Department of Physical Chemistry,
Faculty of Chemistry, University of Santiago de Compostela,
E-15782 Santiago de Compostela, Spain
*

^{3}*Istituto per i Processi Chimico-Fisici
del Consiglio Nazionale delle Ricerche,
Area della Ricerca, via G. Moruzzi 1, loc. S. Cataldo,
I-56124 Pisa, Italy
*

*Mol. Phys.* **101**, 1983-1995 (2003).

(Received 23 October 2002; accepted 1 February 2003)

Second virial coefficients for the density dependence of a number
of electric properties are calculated for neon gas.
Employing an accurate CCSD(T) potential for the Ne_{2} van der
Waals dimer and interaction-induced polarizabilities and
hyperpolarizabilities obtained from CCSD response theory, we
evaluated the dielectric, refractivity, Kerr and ESHG second virial
coefficients using both a semiclassical and a quantum statistical
approach.
The results cover a wide range of temperatures and are expected
to be more reliable than the available experimental and empirical
data.
Quantum effects are found to be important only for
temperatures below 100 K.
The frequency-dependence of the refractivity virial coefficient is found to
be small, but not negligible. For frequencies in the visible
region it accounts for a few percent of the final results.
For the ESHG virial coefficient of neon, frequency dependence is found to
be very important, accounting for 20-25% of the second virial coefficient
at the typical frequencies employed in experiments.

^{*}Author for correspondence. email: rizzo@icpf.cnr.it;
Web: http://www.icqem.pi.cnr.it/rizzo/ar.html

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