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采用含时密度泛函理论(TDDFT)B3LYP对5个吐昔烯及其衍生物分子的吸收光谱进行理论计算.结果表明,该5个分子的吸收波长在281~307nm范围内,属于近紫外区.使用有限场(FF)方法理论计算5个化合物分子的非线性光学(NLO)性质.结果显示,吐昔烯分子引入烷氧基将明显增大二阶和三阶非线性光学性质(!0和“值),此类化合物分子的三阶非线性光学性质明显优于二阶非线性光学性质.
The absorption spectra of 5 molecules of spioxene and its derivatives were calculated theoretically using the time dependent density functional theory (TDDFT) B3LYP. The results showed that the absorption wavelengths of the 5 molecules ranged from 281 nm to 307 nm and belonged to the near ultraviolet region The non-linear optical (NLO) properties of five compounds were calculated using the finite field (FF) method. The results showed that the incorporation of the alkoxyl group by the spoebumen molecule significantly increased the nonlinear optical properties of the second and third order And ”values), the third-order nonlinear optical properties of these compounds are significantly better than the second-order nonlinear optical properties.