标题: 此激发态是CT还是LE激发？ [打印本页] 作者Author: 康康SCU 时间: 2022-7-21 15:48 标题: 此激发态是CT还是LE激发？ 各位老师好，通过计算方法 # CAM-b3lyp/6-311++g(d,p) TD(nstates=5) IOp(9/40=4)得到了激发态S1至S5，我对S5属于CT激发还是LE激发不是很确定；
从可视化的电子空穴分布图来看，电子和空穴分离的还是比较开的，HDI指数和EDI指数分别为3.93和3.95，较低，也说明了电子空穴利于程度高；
但是他们的t指数-1.744 ； Sr指数0.73228；D指数0.203都比较符合LE激发的特征，请问如何判断？
具体结果如下：
Integral of hole: 0.999418
Integral of electron: 0.999190
Integral of transition density: 0.004561
Transition dipole moment in X/Y/Z: -1.584361 0.835643 0.175552 a.u.
Sm index (integral of Sm function): 0.42399 a.u.
Sr index (integral of Sr function): 0.73228 a.u.
Centroid of hole in X/Y/Z: 3.379944 0.691296 -0.067017 Angstrom
Centroid of electron in X/Y/Z: 3.345885 0.822749 0.083563 Angstrom
D_x: 0.034 D_y: 0.131 D_z: 0.151 D index: 0.203 Angstrom
Variation of dipole moment with respect to ground state:
X: 0.064316 Y: -0.248237 Z: -0.284357 Norm: 0.382906 a.u.
RMSD of hole in X/Y/Z: 6.569 2.380 0.918 Norm: 7.047 Angstrom
RMSD of electron in X/Y/Z: 6.743 1.944 1.123 Norm: 7.107 Angstrom
Difference between RMSD of hole and electron (delta sigma):
X: 0.175 Y: -0.436 Z: 0.205 Overall: 0.061 Angstrom
H_x: 6.656 H_y: 2.162 H_z: 1.020 H_CT: 1.947 H index: 7.077 Angstrom
t index: -1.744 Angstrom
Hole delocalization index (HDI): 3.93
Electron delocalization index (EDI): 3.95
Ghost-hunter index: -64.973 eV, 1st term: 6.043 eV, 2nd term: 71.016 eV
Excitation energy of this state: 3.799 eV