Ps-py:c6f5-ps-py singlett 25 UV-Spektrum
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zurück: Theoretische Untersuchungen zu den Plattenspieler-Molekülen
UV-VIS (B3LYP/LANL2DZ//PBE//TZVP)
Update NSTATES=40
<jmol>
<jmolApplet> <title>tddft-c6f5-niporph-cis-25-s</title><color>white</color> <script>set frank false;</script> <size>200</size> <uploadedFileContents>tddft-c6f5-niporph-cis-25-s.log</uploadedFileContents> </jmolApplet>
</jmol>
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wichtige Anregungen
State 4
Excited State 4: Singlet-A 2.3230 eV 533.72 nm f=0.0109
274 ->279 0.12284
275 ->279 0.15198
276 ->278 -0.26064
276 ->279 0.53577
from:
MO274
MO275
MO276
MO276
to:
MO279
MO279
MO278
MO279
State 13
Excited State 13: Singlet-A 3.0669 eV 404.26 nm f=0.0854
274 ->277 -0.14349
274 ->279 0.11623
275 ->278 -0.16097
275 ->279 0.60482
276 ->279 -0.19493
from:
MO274
MO274
MO275
MO275
MO276
to:
MO277
MO279
MO278
MO279
MO279
State 17
Excited State 17: Singlet-A 3.2364 eV 383.09 nm f=0.6023
270 ->278 -0.13732
271 ->278 -0.10505
274 ->277 0.30692
274 ->278 -0.11741
275 ->278 0.31462
275 ->279 0.24028
from:
MO270
MO271
MO274
MO274
MO275
MO275
to:
MO278
MO278
MO277
MO278
MO278
MO279
State 18
Excited State 18: Singlet-A 3.2632 eV 379.95 nm f=0.6442
271 ->277 0.23710
274 ->277 0.11779
274 ->278 0.31600
274 ->279 0.20270
274 ->280 -0.14398
275 ->277 -0.28518
MO271
MO274
MO274
MO274
MO274
MO275
to:
MO277
MO277
MO278
MO279
MO280
MO277
alle Anregungen
Excited State 1: Singlet-A 2.0547 eV 603.43 nm f=0.0000
269 ->280 0.50094
270 ->280 0.31797
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: Singlet-A 2.2775 eV 544.38 nm f=0.0001
253 ->280 0.15671
254 ->280 0.16931
255 ->280 0.21778
271 ->280 -0.13196
272 ->280 0.18986
273 ->280 0.47945
Excited State 3: Singlet-A 2.2798 eV 543.84 nm f=0.0000
252 ->280 0.12445
253 ->280 -0.17482
254 ->280 0.21316
271 ->280 0.15397
272 ->280 0.49449
273 ->280 -0.14750
Excited State 4: Singlet-A 2.3230 eV 533.72 nm f=0.0109
274 ->279 0.12284
275 ->279 0.15198
276 ->278 -0.26064
276 ->279 0.53577
Excited State 5: Singlet-A 2.3992 eV 516.77 nm f=0.0035
274 ->277 -0.25702
274 ->278 -0.35372
275 ->277 -0.30056
275 ->278 0.31103
276 ->277 0.35934
Excited State 6: Singlet-A 2.4121 eV 514.01 nm f=0.0011
274 ->277 0.36400
274 ->278 -0.28291
275 ->277 -0.35392
275 ->278 -0.32544
276 ->278 0.23689
Excited State 7: Singlet-A 2.4858 eV 498.77 nm f=0.0010
274 ->277 0.26407
275 ->277 0.27238
275 ->278 -0.12034
276 ->277 0.57826
Excited State 8: Singlet-A 2.5565 eV 484.98 nm f=0.0027
274 ->278 0.19159
275 ->278 0.22929
276 ->278 0.58495
276 ->279 0.22345
Excited State 9: Singlet-A 2.7901 eV 444.37 nm f=0.0000
251 ->280 0.55764
264 ->280 0.15516
265 ->280 0.10524
274 ->280 0.11653
275 ->280 0.32901
276 ->280 -0.14507
Excited State 10: Singlet-A 2.9860 eV 415.22 nm f=0.0005
271 ->277 -0.19339
272 ->277 -0.29182
272 ->278 -0.29030
273 ->277 0.48427
273 ->278 -0.17047
Excited State 11: Singlet-A 3.0451 eV 407.16 nm f=0.0054
271 ->278 0.12733
272 ->277 0.48579
273 ->277 0.17273
273 ->278 -0.42279
Excited State 12: Singlet-A 3.0576 eV 405.50 nm f=0.0006
269 ->277 0.56204
270 ->277 0.39364
271 ->277 -0.12927
Excited State 13: Singlet-A 3.0669 eV 404.26 nm f=0.0853
274 ->277 -0.14348
274 ->279 0.11624
275 ->278 -0.16096
275 ->279 0.60483
276 ->279 -0.19492
Excited State 14: Singlet-A 3.1148 eV 398.05 nm f=0.0602
272 ->278 -0.10359
274 ->278 -0.15840
274 ->279 0.62769
275 ->277 0.11813
275 ->279 -0.14899
276 ->279 -0.10219
Excited State 15: Singlet-A 3.1274 eV 396.44 nm f=0.0008
269 ->278 0.51911
270 ->278 0.36860
271 ->278 -0.14560
272 ->278 -0.17751
273 ->277 -0.13069
Excited State 16: Singlet-A 3.1304 eV 396.07 nm f=0.0007
269 ->278 0.21968
270 ->278 0.13227
272 ->278 0.50021
273 ->277 0.32260
273 ->278 0.17460
274 ->279 0.11346
Excited State 17: Singlet-A 3.2364 eV 383.09 nm f=0.6018
270 ->278 -0.13725
271 ->278 -0.10543
274 ->277 0.30689
274 ->278 -0.11746
275 ->278 0.31459
275 ->279 0.24025
Excited State 18: Singlet-A 3.2632 eV 379.95 nm f=0.6454
271 ->277 0.23563
274 ->277 0.11789
274 ->278 0.31623
274 ->279 0.20283
274 ->280 -0.14367
275 ->277 -0.28536
Excited State 19: Singlet-A 3.2737 eV 378.73 nm f=0.0528
272 ->277 -0.11363
273 ->278 -0.14301
274 ->280 0.56566
275 ->280 -0.28496
Excited State 20: Singlet-A 3.3224 eV 373.18 nm f=0.0004
251 ->280 -0.36959
274 ->280 0.16425
275 ->280 0.47874
276 ->280 -0.27041
Excited State 21: Singlet-A 3.3411 eV 371.09 nm f=0.0176
272 ->277 0.31684
272 ->278 -0.26995
273 ->277 0.16098
273 ->278 0.41344
274 ->280 0.24311
Excited State 22: Singlet-A 3.3468 eV 370.45 nm f=0.1013
269 ->277 0.23920
270 ->277 -0.12096
271 ->277 0.57744
273 ->277 0.16757
274 ->278 -0.11714
Excited State 23: Singlet-A 3.3873 eV 366.02 nm f=0.0150
269 ->278 0.19184
271 ->278 0.64594
Excited State 24: Singlet-A 3.4837 eV 355.90 nm f=0.1096
269 ->277 -0.33580
270 ->277 0.54058
271 ->277 0.13522
273 ->277 0.10091
Excited State 25: Singlet-A 3.5164 eV 352.59 nm f=0.1088
269 ->278 -0.35477
270 ->278 0.53502
Excited State 26: Singlet-A 3.5600 eV 348.27 nm f=0.0000
274 ->280 0.22027
275 ->280 0.24961
276 ->280 0.62169
Excited State 27: Singlet-A 3.6779 eV 337.11 nm f=0.0021
268 ->277 0.65298
271 ->279 0.11497
Excited State 28: Singlet-A 3.7174 eV 333.52 nm f=0.1224
268 ->277 -0.13522
269 ->279 0.17587
270 ->279 -0.26997
271 ->279 0.52060
272 ->279 -0.15777
273 ->279 0.13401
Excited State 29: Singlet-A 3.7460 eV 330.98 nm f=0.0235
268 ->278 0.66185
Excited State 30: Singlet-A 3.7926 eV 326.91 nm f=0.0085
274 ->281 0.15598
275 ->281 0.54862
276 ->281 -0.38380
Excited State 31: Singlet-A 3.8192 eV 324.64 nm f=0.0007
269 ->279 -0.17490
270 ->279 0.37256
271 ->279 0.10649
273 ->279 0.49443
276 ->288 -0.20572
Excited State 32: Singlet-A 3.8477 eV 322.23 nm f=0.0013
274 ->281 0.52448
275 ->281 -0.29140
275 ->282 -0.20964
276 ->281 -0.22202
276 ->282 0.11514
Excited State 33: Singlet-A 3.8637 eV 320.90 nm f=0.0011
274 ->281 0.13261
274 ->282 0.21763
275 ->281 -0.13838
275 ->282 0.48000
275 ->283 0.18221
276 ->282 -0.33447
276 ->283 -0.13036
Excited State 34: Singlet-A 3.8749 eV 319.97 nm f=0.0005
272 ->279 0.47786
273 ->279 0.11898
275 ->282 0.10420
275 ->283 -0.39705
276 ->283 0.22858
Excited State 35: Singlet-A 3.8758 eV 319.90 nm f=0.0006
272 ->279 0.44893
273 ->279 0.14519
274 ->281 -0.10488
275 ->282 -0.13325
275 ->283 0.38595
276 ->283 -0.22631
Excited State 36: Singlet-A 3.8879 eV 318.89 nm f=0.0020
269 ->279 0.12379
270 ->279 -0.29653
271 ->279 -0.36046
272 ->279 -0.17649
273 ->279 0.43328
276 ->288 0.15541
Excited State 37: Singlet-A 3.9029 eV 317.67 nm f=0.0005
274 ->281 0.37458
275 ->281 0.24119
276 ->281 0.50654
276 ->284 -0.13570
Excited State 38: Singlet-A 3.9165 eV 316.57 nm f=0.0088
274 ->282 0.59185
275 ->282 -0.32858
276 ->282 -0.15438
Excited State 39: Singlet-A 3.9286 eV 315.59 nm f=0.0039
274 ->283 0.61285
275 ->283 -0.25012
276 ->283 -0.22371
Excited State 40: Singlet-A 3.9440 eV 314.36 nm f=0.0040
267 ->277 0.51572
267 ->278 0.42789