计算有机小分子的吸收光谱
在稳定基态分子的构型基础上,TD计算分子的吸收光谱,数据如下:
Excitation energies and oscillator strengths:
Excited State 1: Singlet-A 3.5253 eV 351.69 nm f=0.0019
136 ->137 0.70215
This state for optimization and/or second-order correction.
Total Energy, E(RPA) = -2297.29416011
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited State 2: Singlet-A 3.9493 eV 313.94 nm f=0.0000
135 ->137 0.70554
Excited State 3: Singlet-A 4.0406 eV 306.85 nm f=0.0269
135 ->144 0.18816
136 ->139 -0.21217
136 ->140 0.62624
Excited State 4: Singlet-A 4.0905 eV 303.11 nm f=0.2520
136 ->139 0.39070
136 ->140 0.10833
136 ->141 0.53205
136 ->142 -0.14131
Excited State 5: Singlet-A 4.1932 eV 295.68 nm f=0.0059
136 ->138 0.54877
136 ->142 0.38604
136 ->143 -0.19660
Excited State 6: Singlet-A 4.2915 eV 288.91 nm f=0.0022
136 ->138 0.42270
136 ->139 -0.20765
136 ->142 -0.37742
136 ->143 0.33710
Excited State 7: Singlet-A 4.3722 eV 283.58 nm f=0.0054
136 ->139 0.48248
136 ->140 0.18003
136 ->141 -0.41725
136 ->142 -0.13397
136 ->143 0.14841
Excited State 8: Singlet-A 4.5104 eV 274.89 nm f=0.0126
134 ->140 0.10123
135 ->139 0.24934
135 ->140 0.36786
135 ->141 0.49098
135 ->142 -0.15071
136 ->144 -0.11793
Excited State 9: Singlet-A 4.5670 eV 271.48 nm f=0.0637
135 ->139 -0.34438
135 ->140 0.37452
135 ->141 -0.20980
136 ->142 -0.13192
136 ->143 -0.15590
136 ->144 -0.34271
Excited State 10: Singlet-A 4.5731 eV 271.12 nm f=0.0084
135 ->139 -0.10035
135 ->140 0.12055
136 ->141 0.12372
136 ->142 0.37684
136 ->143 0.53260
136 ->144 -0.11755
请问如果处理这个结果,可以得到吸收谱图。
求救
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