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采用量子化学密度泛函理论(DFT)B3LYP/6-31G(d)方法,对4,1,6-MC2B10H1213顶点金属碳硼烷几何构型进行优化,结合有限场(FF)方法计算了它们的极化率和二阶非线性光学(NLO)系数.结果表明,十个13顶点金属碳硼烷分子中1a～6a的二阶NLO系数与其构型纵向扩张呈现相同的规律.分子的前线分子轨道能级差越小,其二阶NLO系数越大.对于不同自旋态的同种金属碳硼烷分子,其偶极矩值为高自旋态大于相应的低自旋态,极化率和二阶NLO系数与自旋多重度没有一致的对应规律,自旋多重度对NLO性质影响不大.
The geometric configurations of the 4,1,6-MC2B10H1213 apexes were optimized by using the quantum chemical density functional theory (DFT) B3LYP / 6-31G (d) method. Their combinations of finite field (FF) Polarizability and second order nonlinear optical (NLO) coefficients were calculated.The results show that the second order NLO coefficients of 1a ~ 6a in the ten 13-apex metal carborane molecules exhibit the same rule as the longitudinal expansion of the structure.The molecular frontier molecular orbital The smaller the energy difference is, the larger the second-order NLO coefficient is. For the same metal carborane molecules with different spin states, the dipole moments are higher than the corresponding spin states, the polarizabilities and the second order NLO Coefficients are not consistent with spin multiplicity, and spin multiplicity has little effect on the nature of NLO.