In this work we have investigated the effects of substituting carbon atoms with B and N on the second hyperpolarizability of C60 using time-dependent density functional theory. We have calculated the second hyperpolarizability of the double substitute-doped fullerenes C58NN, C58BB and C58BN. For C60 only small changes in the second hyperpolarizability were found when doping with either 2B or 2N...

The first and second hyperpolarizability beta and gamma are obtained for formaldehyde oligomers (H2CO)n (n = 1-7) using computational methods. We have used the finite field (FF) approach and hyperpolarizability density analysis (HDA) to predict the microscopic first and second nonlinear hyperpolarizability of the formaldehyde oligomers. The spatial contributions of electrons to the hyperpolariz...

The microscopic electric polarization in terms of the dipole-dipole polarizability and its second hyperpolarizability of aligned films and ropes of carbon nanotubes has been studied theoretically by a point-dipole interaction model. The results show clearly the influence of intertube interactions on the microscopic polarization demonstrating the sensitivity of the electronic structure of carbon...

We investigated the electronic properties and second hyperpolarizabilities of hydrogenated silicon nanoclusters (H-SiNCs) by using the density functional theory method. The effects of cluster size, external electric field and incident frequency on the second hyperpolarizability were also examined, respectively. We found that small H-SiNCs exhibit large second hyperpolarizability. With the incre...

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...

Recent Hyper Rayleigh Scattering measurements report a significant increase of second-order hyperpolarizability upon introduction of positive charges at the pyridyl end groups in trispyridyl octopolar chromophores. We calculated the geometries, linear response, and first-order hyperpolarizabilities of a series of six trispyridyl molecules both in the neutral and protonated forms. The calculatio...

Calculations of the hyperpolarizability are typically much more difficult to converge with basis set size than the linear polarizability. In order to understand these convergence issues and hence obtain accurate ab initio values, we compare calculations of the static hyperpolarizability of the gas-phase chloroform molecule (CHCl(3)) using three different kinds of basis sets: Gaussian-type orbit...

the structure and properties of niobapyrimidinium complex were examined by density functionaltheory method (mpw1pw91). the effect of solvent on the structural parameters, frontier orbitalenergies and hyperpolarizability (
tot) of this molecule has been explored. the thermodynamicproperties of the title compound at different temperatures have been calculated. also, the parasubstitutionseffect on...

The correction to the polarizability of helium due to blackbody radiation is calculated near room temperature. A precise theoretical determination of the blackbody radiation correction to the polarizability of helium is essential for dielectric gas thermometry and for the determination of the Boltzmann constant. We find that the correction, for not too high temperature, is roughly proportional ...

The polarizability and second hyperpolarizability of fulvene, dimethylene-cyclobutene, trimethylene-cyclopropane, bicyclopentadiene-propane, bicyclopentadiene-propene, Dewar benzene, benzvalene and several of their anions are computed, employing a CNDO coupled Hartree-Fock procedure. The interaction of the lone pair on the anionic center with double and single bonds, the HOMO-LUMO gap, and subs...