Hyper-Rayleigh scattering (HRS) from liquid nitrobenzene was measured for several combinations of linear polarized incident and scattered light, for a range of scattering angles near 90 degrees . The observations show that the HRS intensity is dominated by the polar transverse collective mode contribution, and support a model where the long range dipole-dipole orientation correlations in a pola...

Quantitative structure-activity relationship (QSAR) models were useful in understanding how chemical structure relates to the toxicology of chemicals. In present study, we report quantum molecular descriptors using conductor like screening model (COs) area, linear polarizability, first and second order hyperpolarizability for modelling nitro substituent on benzene ring. All performed semi-empir...

Interaction between nitrobenzene and silver cluster is investigated using the Density Functional Theory (DFT) at the B3PW91 level of theory. Adsorption causes a variation in the structural parameters. The charge transfer from silver cluster to nitrobenzene is identified from the plot of the molecular electrostatic potential (MEP) surface and natural population analysis (NPA). A marked enhanceme...

Using the long-range corrected (LC) density functional theory (DFT) scheme introduced by Iikura et al. [J. Chem. Phys. 115, 3540 (2001)] and the Coulomb-attenuating model (CAM-B3LYP) of Yanai et al. [Chem. Phys. Lett. 393, 51 (2004)], we have calculated the longitudinal dipole moments and static electronic first hyperpolarizabilities of increasingly long polymehtineimine oligomers. For comparis...

A new chromophore HK containing the cis,cis-1,7-diethoxy-3-isopropyljulolidine group as a novel electron-donor, thiophene as a π-conjugated bridge and a tricyanofuran (TCF) acceptor has been synthesized and systematically investigated in this paper. Its corresponding chromophore FTC using 4-(diethyl amino)benzyl as the electron donor group was also prepared for comparison. This is the first tim...

We present an approach for obtaining a molecular orbital picture of the first dipole hyperpolarizability (β) from correlated many-body electronic structure methods. Ab initio calculations β rely on quadratic response theory, which recasts sum-over-all-states expression into closed-form by calculating handful first- and second-order states; resonantly enhanced β, damped theory is used. These sta...

Experimental measurements are presented which show that the anomalous hyperpolarizability dispersion previously observed for neon is spurious. The electric-field-induced second harmonic generation measurements of the hyperpolarizability of neon are now in agreement with the best ab initio results, both in the static limit and at optical frequencies. This experiment gives )+.,== 122.2kO.4 and 12...