NLO response of derivatives of benzene, stilbene and diphenylacetylene:MP2 and DFT calculations

来源 :Chinese Journal of Chemical Engineering | 被引量 : 0次 | 上传用户:dangerererer
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MP2 method and different functionals such as M06-HF, M06-2X, CAM-B3LYP, PBE0, B3LYP and M06L incorporatingdifferent XC amounts were used to calculate the static first hyperpolarizabilies/3(0) of eight molecules which arederivatives of benzene, stilbene an
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