Abstract
An extensive investigation is reported of the effects of one-particle basis set selection, electron correlation, and molecular vibrations on the static dipole hyperpolarizability of N2. Our vibrationally averaged values of the mean static polarizability ᾱ/e2a20E−1H=11.87±0.12, the static polarizability anisotropy Δα/e2a20E−1H=4.70±0.09, and the mean, static, electronic hyperpolarizability γ̄/e4a40E−3H=956±50 are in good agreement with experiment. The mean, static, vibronic hyperpolarizability is predicted to be γ̄v=89e4a40E−3H.
Full Text
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call