نتایج جستجو برای: molecular first hyperpolarizability
تعداد نتایج: 2000013 فیلتر نتایج به سال:
A variety of novel 5-aryl thiophenes 4a-g containing sulphonylacetamide (sulfacetamide) groups were synthesized in appreciable yields via Pd[0] Suzuki cross coupling reactions. The structures of these newly synthesized compounds were determined using spectral data and elemental analysis. Density functional theory (DFT) studies were performed using the B3LYP/6-31G (d, p) basis set to gain insigh...
The interaction energy of two atoms in the presence of an external electrostatic field is evaluated up to sixth order with the help of covariant fieldtheoretical perturbation theory. The divergent Feynman diagrams entering the calculation are resummed according to a systematic procedure that has been developed in a previous paper. The pair polarizability and first hyperpolarizability that give ...
Nonlinear optical interactions of light with materials originate in the microscopic response of the molecular constituents to excitation by an optical field, and are expressed by the first (β) and second (γ) hyperpolarizabilities. Upper bounds to these quantities were derived seventeen years ago using approximate, truncated state models that violated completeness and unitarity, and far exceed t...
Theoretical study of the electronic structure, and nonlinear optical properties (NLO) analysis of 12-crown-4were done using Density Functional Theory (DFT) evaluations at the B3LYP/6-311G (d,p) level of theory. The optimized structure is nonlinear compound as indicated from the dihedral angles were presented. The calculated EHOMO and ELUMO energies of 12-Crown-4 (12CN4) ca...
In this work, we add different strength of external electric field (E(ext)) along molecule axis (Z-axis) to investigate the electric field induced effect on HArF structure. The H-Ar bond is the shortest at E(ext) = -189 × 10(-4) and the Ar-F bond show shortest value at E(ext) = 185 × 10(-4) au. Furthermore, the wiberg bond index analyses show that with the variation of HArF structure, the coval...
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