All independent components of all electric polarizability and hyperpolarizability tensors up to the fourth rank have been calculated near the Hartree-Fock limit for L i2(l a 2 l a l 2 a l , X l 27+). Many of the molecular properties reported in this paper appear for the first time in the literature. Our values for the isotropic components of the C, B and y hyperpolarizabilities are 1487 e2 öo E...

The vibrational wavenumbers of Lithium trifluoromethanesulfonate were calculated using Gaussian03 software package at different levels and the fundamental modes are assigned. The predicted infrared intensities, Raman activities and first hyperpolarizability are reported. The calculated wavenumbers and geometrical parameters are in agreement with the reported experimental values.

A simple extended finite field nuclear relaxation procedure for calculating vibrational contributions to degenerate four-wave mixing (also known as the intensity-dependent refractive index) is presented. As a by-product one also obtains the static vibrationally averaged linear polarizability, as well as the first and second hyperpolarizability. The methodology is validated by illustrative calcu...

The angular dependence of the hyper-Rayleigh scattered light intensity from a suspension of bacteriorhodopsin has been analyzed. The observation calls for combination of the second-order nonlinear hyperpolarizability of the retinal chromophore with the linear refractive index of the apo-protein matrix. The structuring of the small nonlinear chromophore in the large linear matrix imparts propert...

The first hyperpolarizability, /3, of a series of cyclic 6,6'-dinitro-l,l'-binaphthyl-2,2'-ethers has been analyzed with hyper-Rayleigh scattering and electric-field-induced second-harmonic-generation and compared with the absorption data and semi-empirical calculations. The results show the critical dependence of /3 on the conformation of the alkoxy donor and the dihedral angle of the binaphth...

Organic salts composed of chiral amines and sulfonic acid with high hyperpolarizability allowed the construction of polar crystals with incorporated guest molecules. The polarity of the crystals was precisely regulated by employing suitable guest molecules. As a result, the crystals generated a strong second harmonic generation property.

The vibrational wavenumbers of sulphaguanidine were calculated using Gaussian03 software at different levels and compared with experimentally observed data. The predicted infrared intensities, Raman activities and first hyperpolarizability are reported. The calculated geometrical parameters (DFT) are in agreement with that of similar derivatives. The potential energy scan studies for different ...