Expressions are derived for the vibrational second hyperpolarizability 1'" of SF 6' in the static limit and for the nonlinear-optical processes of the dc Kerr effect, electric-field-induced second harmonic generation (ESHO), and third harmonic generation (THO). These expressions give 1'" in terms of vibrational transition dipole, polarizability, and first hyperpolarizability matrix elements (f-...

In this work the role that charge delocalization plays in non-linear optical response of ionic liquids is evaluated. The first hyperpolarizability for process second harmonic generation (SHG) and electro-optical Kerr-Effect (EOKE) a large number liquid forming ions were estimated by means density functional theory calculations. results point to both molecular geometry are key features govern th...

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 molecular structure of 3-methyl 2-vinyl pyridinium phosphate (3M2VPP) has been optimized by using Density Functional Theory B3LYP hybrid functional with 6-311++G (d, p) basis set in order to find the whole characteristics complex. theoretical structural parameters such as bond length, angle, and dihedral angle are determined DFT methods well agreed single crystal X-ray diffraction parameter...