单体苏氨酸分子和离子体系的激发态特性

采用密度泛函理论(DFT)中的B3LYP方法, 在6-311+G(2-df)基组水平上优化单体苏氨酸(Thr)分子和离子体系的基态稳定几何构型, 并用含时密度泛函理论(TD-DFT)方法研究隐式溶剂乙醇下单体Thr分子和离子体系各激发态的特性. 结果表明： 随着分子捕获电子数目的增加, 体系的能带略减小; 单体Thr^2-体系的S1~S10激发态均由占据轨道MO33得到; 该体系的Rydberg激发特性较好, 捕获电子离子体系的激发态激发模式发生了显著变化.

Characteristics of Threonine Molecule and Ions in Low Excited States

Using the B3LYP method of density functional theory, the author optimized ground state stable geometries of threonine (Thr) molecules and charged ions at the level of 6-311+G(2-df) basis set. The method of time dependent density functional theory  (TD-DFT) was used to study the excited states of the Thr molecule and ion system under the implicit solvent ethanol. The results show that with the increase of the number of electrons captured by molecules, the energy band of the molecule system decreases slightly. The S1—S10 excited states of Thr2- ion system are all obtained from the occupied orbital of MO33. The excitation characteristics of Rydberg are good, and the excitation mode of the excited stste of ion system which captures electrons changes significantly.