基于分子轨道特征苏氨酸分子体系的电子激发类型

基于优化的右旋苏氨酸（R-Thr）分子结构， 在PBE0/def2-TZVP下， 用含时密度泛函理论（TDDFT）方法得到气相条件、 隐式H₂O和甲醇溶剂环境下R-Thr分子体系电子激发过程中激发态波函数的计算结果， 并通过指认分子轨道类型方法研究R-Thr分子体系价层电子的激发类型. 结果表明： 隐式溶剂环境比气相环境更适合研究R-Thr分子体系的电子激发特性; 分子轨道（MO）类型与Δr指数分析结果较理想， 大部分激发态的激发类型与激发模式指认吻合度较高.

Electronic Excitation Type of Threonine Molecular System Based on Molecular Orbital Characteristics

Based on the optimized R-threonine (R-Thr) molecular structure, the method of the time-dependent density functional theory (TDDFT) was used to calculate the wave functions of excited states in the process of electronic excitation of R-Thr molecular system in gas phase, implicit H₂O and methanol solvents at the PBE0/def2-TZVP， and the excitation types of valence shell electrons in R-Thr mol-ecular system was studied by identifying the molecular orbital type method. The results show that the implicit solvent environment is more suitable for studying the electronic excitation characteristics of R-Thr molecular system than the gas\|phase environment, and the analysis results of molecular orbital (MO)  type and the Δr index are ideal, most excitation types of excited states are in good agreement with excitatin mode identification.