http://www.cnr.it/ontology/cnr/individuo/prodotto/ID39247
Ab initio calculation of the refractivity and hyperpolarizability second virial coefficients of the neon gas. (Articolo in rivista)
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- Ab initio calculation of the refractivity and hyperpolarizability second virial coefficients of the neon gas. (Articolo in rivista) (literal)
- Anno
- 2003-01-01T00:00:00+01:00 (literal)
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- Hättig C., Cacheiro L.J., Fernández B. and Rizzo A. (literal)
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- Rivista
- Note
- ISI Web of Science (WOS) (literal)
- Titolo
- Ab initio calculation of the refractivity and hyperpolarizability second virial coefficients of the neon gas. (literal)
- Abstract
- 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 electric dipole 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. (literal)
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