Estimate of the experimental static hyperpolarizability of Neon based on coupled cluster response calculations

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

Chem. Phys. Lett. 107, 109-113 (1998)
(Received 13 October 1997; revised 4 November; accepted 14 November 1997)

The frequency-dependent electric field induced second harmonic generation hyperpolarizability of Neon is calculated using coupled cluster singles doubles (CCSD) response theory. The CCSD dispersion curve shows that the most recent fit through the experimental measured ESHG data is too flat due to the fact that one of the measured points in the infrared region is incorrect. Based on the CCSD dispersion curve, we suggest an adjusted extrapolation of the experimental ESHG data to a static limit result of 106.4±2 a.u. This estimate is corroborated by a CCSD(T) calculation using a large one-particle basis set and including core correlation effects that gives 107.1 a.u.

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