Screening the nonlinear optical properties of reference esters
In this investigation we report results on the linear and nonlinear optical properties such as the dipole moment, polarizability, total first hyperpolarizability βtot, electric field-induced second harmonic generation β//, hyper-Rayleigh scattering first hyperpolarizability βHRS.
Published in Chemistry, Materials, and Mathematical & Computational Engineering Applications
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In this investigation we report results on the linear and nonlinear optical properties such as the dipole moment, polarizability, total first hyperpolarizability βtot, electric field-induced second harmonic generation β//, hyper-Rayleigh scattering first hyperpolarizability βHRS, the depolarization ratio DR, and the mean second hyperpolarizability γ of eight esters using density functional theory at the B3LYP, CAM-B3LYP, PBE0, M06, and M06-2X functionals.
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Computational Intelligence
Technology and Engineering > Mathematical and Computational Engineering Applications > Computational Intelligence
Materials Characterization Technique
Physical Sciences > Materials Science > Materials Characterization Technique
Computational Chemistry
Physical Sciences > Chemistry > Theoretical Chemistry > Computational Chemistry
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The paper is published in journal of molecular liquids