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采用密度泛函理论,在B3LYP/6-31g*的水平上得出了碱金属化物体系M_i(en)_3~+·M_o~-(M=Li,Na,K)的稳定构型,并采用二阶微扰理论对其非线性光学(NLO)性质进行了研究.结果表明该碱金属化物体系都具有大的第一超极化率β0值,其中所有的钾化物M_i(en)_3~+·M_o~-(M=Li,Na,K)均具有相当大的β_0值(1.1×10~5-1.4×10~5a.u.);当笼内碱金属阳离子固定时,β0值仅随着笼外碱金属阴离子原子序数的增大而增大.TD-DFT结果表明该体系的第一超极化率主要是由跃迁能ΔE决定的.这些结论为设计新的高性能的非线性光学材料提供了新思想.
The structure of M_i (en) _3 ~ + · M_o ~ (M = Li, Na, K) alkali metal compounds was obtained at B3LYP / 6-31g * level using density functional theory The second order perturbation theory is used to study the nonlinear optics (NLO) properties of the system. The results show that all of the alkali metal compounds have a large first hyperpolarizability β0, of which all K_i (en) _3 ~ · M_o ~ - (M = Li, Na, K) all have considerable β_0 values (1.1 × 10 ~ 5-1.4 × 10 ~ 5a.u.). When the cage alkali metal cation is immobilized, The results show that the first hyperpolarizability of the system is mainly determined by the transition energy ΔE.These conclusions are very important for the design of new high performance nonlinear optics Material provides new ideas.