Dynamic first hyperpolarizability of trans- and cis-isomers of azobenzene chromophore DO3 calculated at DFT and MP2 levels
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DOI: 10.1016/j.comptc.2018.06.017
Abstract: Abstract Both static and dynamic molecular quadratic nonlinear-optical characteristics of trans- and cis-isomers of azochromophore Disperse Orange, DO3, are studied by correlated MP2 technique and TD-DFT with two density functionals: meta-GGA M06-2X and range-separated ωB97X… read more here.
Keywords: mp2; cis isomers; first hyperpolarizability; trans cis ... See more keywords