摘要
用ＩＮＤＯ／２ 和ＩＮＤＯ／ＳＣＩ方法计算了Ｃ６０（Ｃ≡Ｎ）２ 和Ｃ６０Ｃ（Ｃ≡Ｎ）２ 基态电子结构和电子光谱， 所得结果与实验值基本一致． 在此基础上， 用ＺＩＮＤＯ－ＳＯＳ方法计算了两个分子的二阶非线性光学系数βｉｊｋ和βμ， 并对其结果进行了分析和讨论． 结果表明， 乙氰基与Ｃ６０相连的两种碳笼衍生物都有大的非线性光学系数， Ｃ６０Ｃ（Ｃ≡Ｎ）２
The electronic structures of ground state and electronic spectra of C\-\{60\}C(C≡N)\-2 and C\-\{60\}(C≡N)\-2 were calculated with INDO/2 and INDO/SCI methods. The obtained results are consistent with that of experiment in general. The nonlinear second\|order optical susceptibilities \%β\-\{ijk\}\% and \%β\-μ\% calculations have been performed with ZINDO\|SOS method on the basis of correct electronic spectra. Analysis and discussion for the obtained results have been made. The conclusion is that the both molecules C\-\{60\}(C≡N)\-2 and C\-\{60\}C(C≡N)\-2 have a big \%β\% value, but C\-\{60\}C(C≡N)\-2 might be expected to be one kind of nonlinear optical materials.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1999年第10期1609-1614,共6页
Chemical Journal of Chinese Universities
基金
国家自然科学基金
教育部博士点专项基金
