摘要
采用从头算HF/6-31G(d)方法优化吡啶盐衍生物分子,在优化构型的基础上,采用耦合微扰Hartree-Fock(CPHF)方法研究体系的非线性光学性质。通过对体系的电荷分布、前线分子轨道以及吸收光谱等性质的分析,发现给体的给电子能力与跃迁偶极矩以及基态和激发态之间的偶极矩差成正比关系,由二能级公式得到给体的给电子能力与静态一阶超极化率成正比关系。采用单激发组态相互作用方法(CIS)方法研究体系的激发态情况,发现给体的给电子能力和分子平面性共同决定激发能的大小。
The molecular structures of several pyridinium derivatives were optimized by employing HF/6 -31G（d）. With the optimized configurations, the nonlinear optical properties were studied by coupled perturbed Hartree-Fock （CPHF） method. By analyzing charge distribution, frontier molecular orbital and absorption spectrum, it is found that there are direct proportional relations between the ability of donor giving electrons and first-order static hyperpo- larizability, transition dipole moments, the changes of dipole moments between ground state and excited state. The excited states were also investigated by using CIS （Configuration interaction with single excitation） method, the transition energy was determined by the ability of donor giving electrons and the molecular plain.
出处
《电子器件》
CAS
2010年第1期13-17,共5页
Chinese Journal of Electron Devices
关键词
静态一阶超极化率
非线性光学
偶极矩
激发能
static first-order hyperpolarizabilities
nonlinear optical properties
dipole moment
transition energy
