A DFT study of Hyper-Rayleigh Scattering (HRS) first hyperpolarizability of substituted polyene: Part (ii)
نویسندگان
چکیده
Several DFT functionals have been carried out to study the first hyperpolarizabilities βHRS of push-pull polyene as a function basis sets, electron correlation, size, frequency dispersion and geometry. These calculations confirm huge effects Møller– Plesset (MP2) results reproduces values hyperpolarizability obtained with reference CCSD(T) level. Among density functional theory exchange- correlation functionals, B3LYP, M062X, B3P86 CAM-B3LYP are comparable MP2 for characterizing dynamic hyperpolarizability. The TDB3LYP/6-31+G* level show that, increasing separation distance (dN···N /Å) introducing stronger donor avereage BLA value decreases increase. In addition, quantitative relationship was established between HRS at MP2, B3LYP M062X theory.
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ژورنال
عنوان ژورنال: Journal of Fundamental and Applied Sciences
سال: 2023
ISSN: ['1112-9867']
DOI: https://doi.org/10.4314/jfas.v14i1.12