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shontao

铜虫 (小有名气)

应助: 0 (幼儿园)
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散金: 50
帖子: 108
在线: 89.6小时
虫号: 708967
注册: 2009-02-26
性别: GG
专业: 分离过程

[交流] 【求助】TD-DFT

本人现用TD-DFT计算电子跃迁得到的结果如下：有些地方看不懂

Excited State 1: ?Spin  -B    1.5436 eV  803.21 nm  f=0.0009
194B ->237B       0.16194
218B ->237B       0.24160
222B ->237B       0.13482
234B ->237B       0.17039
236B ->237B       0.92531
This state for optimization and/or second-order correction.
Copying the excited state density for this state as the 1-particle RhoCI density.

Excited State 2: ?Spin  -A    1.9728 eV  628.46 nm  f=0.0001
237A ->238A    -0.12448
186B ->237B    -0.12988
187B ->237B    -0.12355
189B ->237B    -0.12518
199B ->237B       0.17997
203B ->237B       0.12061
227B ->237B    -0.24519
231B ->237B       0.19991
235B ->237B       0.88642

Excited State 3: ?Spin  -A    2.4141 eV  513.58 nm  f=0.0000
236A ->239A    -0.36748
237A ->238A    -0.60316
227B ->237B       0.14472
235B ->239B       0.37778
236B ->238B       0.64401

Excited State 4: ?Spin  -B    2.4535 eV  505.34 nm  f=0.0005
231A ->238A       0.10273
236A ->238A       0.48664
237A ->239A       0.58087
235B ->238B    -0.46501
236B ->239B    -0.54500

Excited State 5: ?Spin  -A    2.5864 eV  479.38 nm  f=0.0004
237A ->238A       0.18677
186B ->237B       0.14445
187B ->237B       0.17301
189B ->237B       0.22250
212B ->237B       0.14622
215B ->237B       0.22773
217B ->237B       0.20787
219B ->237B       0.49994
219B ->239B    -0.10825
221B ->237B       0.15904
227B ->237B       0.57881
227B ->239B    -0.11431
235B ->237B       0.28222

Excited State 6: ?Spin  -B    2.6701 eV  464.34 nm  f=0.0066
235A ->238A       0.10028
193B ->237B    -0.11492
200B ->237B    -0.11555
202B ->237B    -0.18106
204B ->237B    -0.46270
204B ->239B       0.10977
206B ->237B    -0.24250
214B ->237B    -0.13728
216B ->237B       0.10286
218B ->237B       0.11512
222B ->237B    -0.37220
226B ->237B       0.11347
228B ->237B       0.29375
234B ->237B       0.53264
236B ->237B    -0.13345

Excited State 7: ?Spin  -A    2.7783 eV  446.27 nm  f=0.0001
186B ->237B    -0.19581
187B ->237B    -0.16171
190B ->237B    -0.10322
192B ->237B       0.13668
197B ->237B       0.10388
199B ->237B       0.39907
199B ->239B    -0.10058
203B ->237B       0.26400
215B ->237B       0.24669
217B ->237B       0.34322
219B ->237B       0.29913
221B ->237B       0.23488
227B ->237B    -0.20617
231B ->237B       0.30626
233B ->237B    -0.11228
235B ->237B    -0.35422

Excited State 8: ?Spin  -B    2.9829 eV  415.66 nm  f=0.0155
194B ->237B       0.39693
194B ->239B    -0.10102
196B ->237B       0.16916
218B ->237B       0.39210
220B ->237B    -0.13687
222B ->237B       0.47424
222B ->239B    -0.10091
226B ->237B    -0.14976
228B ->237B       0.35272
234B ->237B       0.17199
235B ->238B       0.18711
236B ->237B    -0.32744

Excited State 9: ?Spin  -A    3.0965 eV  400.40 nm  f=0.0028
231A ->239A    -0.10951
234A ->238A    -0.11507
237A ->238A       0.63164
234B ->238B       0.13502
235B ->239B    -0.13479
236B ->238B       0.65456

Excited State  10: ?Spin  -A    3.1379 eV  395.11 nm  f=0.0000
231A ->239A    -0.31570
232A ->238A    -0.13028
234A ->238A    -0.41793
236A ->239A       0.32451
236A ->244A    -0.16858
237A ->238A    -0.23237
237A ->245A    -0.17776
227B ->237B       0.11624
231B ->237B       0.29776
231B ->239B       0.29605
233B ->237B    -0.12181
233B ->239B    -0.11092
234B ->238B       0.42919
235B ->239B    -0.22432
235B ->244B       0.17384
236B ->238B    -0.15420
236B ->245B       0.18446

请问各位高手
194B ->237B       0.16194
218B ->237B       0.24160
222B ->237B       0.13482
234B ->237B       0.17039
236B ->237B       0.92531
这些数字分别代表什么意思？？
怎么才能知道是比如：d/π（Cl）->d 跃迁的特征呢？？
请大家指教谢谢了

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