Organocatalytic amidation of poly(ethylene terephthalate)
Kazuki Fukushima, Julien M. Lecuyer, et al.
ACS National Meeting 2011
We have calculated the second hyperpolarizability γ of neon using the CCSD(T) method. The accuracy of the CCSD(T) approach has been established by explicit comparison with the single, double and triple excitation coupled-cluster (CCSDT) method using extended basis sets that are known to be adequate for the description of γ. Our best estimate for γ0 of 110±3 au is in good agreement with other recent theoretical values and with Shelton's recent experimental estimate of 108±2 au. Comparison of the MP2 and CCSD(T) hyperpolarizability values indicates that MP2 gives a very good description of the electron correlation contribution to γ0. We have combined MP2 frequency-dependent corrections with the CCSD(T) γ0 value to yield γ(-2ω; ω, ω, 0) and γK(-ω; ω, 0, 0). © 1992.
Kazuki Fukushima, Julien M. Lecuyer, et al.
ACS National Meeting 2011
Mario Motta, Tanvi P. Gujarati, et al.
Physical Chemistry Chemical Physics
Eric A. Appel, Victor Y. Lee, et al.
Chemical Communications
Hans W. Horn, Gavin O. Jones, et al.
Journal of Physical Chemistry A