基于分子轨道特征苏氨酸分子体系的电子激发类型

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

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.

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 H 2O 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 theΔr index are ideal,most excitation types of excited states are in good agreement with excitatin mode identification.