Porphyrin c6f5-Grundsystem UV-Spektrum: Unterschied zwischen den Versionen
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== UV-VIS (B3LYP/LANL2DZ//PBE//TZVP) == | == UV-VIS (B3LYP/LANL2DZ//PBE//TZVP) == | ||
NSTATES= | '''Update:''' NSTATES=40 | ||
[[Datei:tddft-c6f5-niporph-s.uv.png | 600px]] | [[Datei:tddft-c6f5-niporph-s.uv.png | 600px]] | ||
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== wichtige Anregungen == | == wichtige Anregungen == | ||
=== State 13 === | |||
Excited State 13: Singlet-B3 3.3022 eV 375.47 nm f=1.0357 | Excited State 13: Singlet-B3 3.3022 eV 375.47 nm f=1.0357 | ||
229 ->252 0.12249 | 229 ->252 0.12249 | ||
248 ->250 -0.38467 | 248 ->250 -0.38467 | ||
249 ->251 0.40082 | 249 ->251 0.40082 | ||
====from:==== | |||
<gallery widths="200px" heights="200px" perrow="4"> | |||
Datei:c6f5-niporph.MO229.png | MO229 | |||
Datei:c6f5-niporph.MO248.png | MO248 | |||
Datei:c6f5-niporph.MO249.png | MO249 | |||
</gallery> | |||
====to:==== | |||
<gallery widths="200px" heights="200px" perrow="4"> | |||
Datei:c6f5-niporph.MO252.png | MO252 | |||
Datei:c6f5-niporph.MO250.png | MO250 | |||
Datei:c6f5-niporph.MO251.png | MO251 | |||
</gallery> | |||
=== State 14 === | |||
Excited State 14: Singlet-B2 3.3081 eV 374.79 nm f=1.0597 | Excited State 14: Singlet-B2 3.3081 eV 374.79 nm f=1.0597 | ||
228 ->252 0.12157 | 228 ->252 0.12157 | ||
248 ->251 0.40104 | 248 ->251 0.40104 | ||
249 ->250 0.38283 | 249 ->250 0.38283 | ||
====from:==== | |||
<gallery widths="200px" heights="200px" perrow="4"> | |||
Datei:c6f5-niporph.MO228.png | MO228 | |||
Datei:c6f5-niporph.MO248.png | MO248 | |||
Datei:c6f5-niporph.MO249.png | MO249 | |||
</gallery> | |||
====to:==== | |||
<gallery widths="200px" heights="200px" perrow="4"> | |||
Datei:c6f5-niporph.MO252.png | MO252 | |||
Datei:c6f5-niporph.MO251.png | MO251 | |||
Datei:c6f5-niporph.MO250.png | MO250 | |||
</gallery> | |||
=== State 27 === | |||
Excited State 27: Singlet-B3 4.1053 eV 302.01 nm f=0.1538 | Excited State 27: Singlet-B3 4.1053 eV 302.01 nm f=0.1538 | ||
239 ->250 0.27073 | 239 ->250 0.27073 | ||
| Zeile 30: | Zeile 66: | ||
248 ->255 -0.26075 | 248 ->255 -0.26075 | ||
249 ->254 0.13007 | 249 ->254 0.13007 | ||
====from:==== | |||
<gallery widths="200px" heights="200px" perrow="4"> | |||
Datei:c6f5-niporph.MO239.png | MO239 | |||
Datei:c6f5-niporph.MO243.png | MO243 | |||
Datei:c6f5-niporph.MO248.png | MO248 | |||
Datei:c6f5-niporph.MO249.png | MO249 | |||
</gallery> | |||
====to:==== | |||
<gallery widths="200px" heights="200px" perrow="4"> | |||
Datei:c6f5-niporph.MO250.png | MO250 | |||
Datei:c6f5-niporph.MO250.png | MO250 | |||
Datei:c6f5-niporph.MO255.png | MO255 | |||
Datei:c6f5-niporph.MO254.png | MO254 | |||
</gallery> | |||
=== State 28 === | |||
Excited State 28: Singlet-B2 4.1349 eV 299.85 nm f=0.1626 | Excited State 28: Singlet-B2 4.1349 eV 299.85 nm f=0.1626 | ||
239 ->251 0.24994 | 239 ->251 0.24994 | ||
243 ->251 0.58947 | 243 ->251 0.58947 | ||
249 ->255 -0.17735 | 249 ->255 -0.17735 | ||
====from:==== | |||
<gallery widths="200px" heights="200px" perrow="4"> | |||
Datei:c6f5-niporph.MO239.png | MO239 | |||
Datei:c6f5-niporph.MO243.png | MO243 | |||
Datei:c6f5-niporph.MO249.png | MO249 | |||
</gallery> | |||
====to:==== | |||
<gallery widths="200px" heights="200px" perrow="4"> | |||
Datei:c6f5-niporph.MO252.png | MO252 | |||
Datei:c6f5-niporph.MO251.png | MO251 | |||
Datei:c6f5-niporph.MO255.png | MO255 | |||
</gallery> | |||
== alle Anregungen == | == alle Anregungen == | ||
Aktuelle Version vom 29. Juli 2010, 10:19 Uhr
UV-VIS (B3LYP/LANL2DZ//PBE//TZVP)
Update: NSTATES=40
<jmol>
<jmolApplet> <title>tddft-c6f5-niporph-s</title><color>white</color> <script>set frank false;</script> <size>200</size> <uploadedFileContents>tddft-c6f5-niporph-s.log</uploadedFileContents> </jmolApplet>
</jmol>
Download
- Logfile: Datei:Tddft-c6f5-niporph-s.log
wichtige Anregungen
State 13
Excited State 13: Singlet-B3 3.3022 eV 375.47 nm f=1.0357
229 ->252 0.12249
248 ->250 -0.38467
249 ->251 0.40082
from:
MO229
MO248
MO249
to:
MO252
MO250
MO251
State 14
Excited State 14: Singlet-B2 3.3081 eV 374.79 nm f=1.0597
228 ->252 0.12157
248 ->251 0.40104
249 ->250 0.38283
from:
MO228
MO248
MO249
to:
MO252
MO251
MO250
State 27
Excited State 27: Singlet-B3 4.1053 eV 302.01 nm f=0.1538
239 ->250 0.27073
243 ->250 0.54210
248 ->255 -0.26075
249 ->254 0.13007
from:
MO239
MO243
MO248
MO249
to:
MO250
MO250
MO255
MO254
State 28
Excited State 28: Singlet-B2 4.1349 eV 299.85 nm f=0.1626
239 ->251 0.24994
243 ->251 0.58947
249 ->255 -0.17735
from:
MO239
MO243
MO249
to:
MO252
MO251
MO255
alle Anregungen
Excited State 1: Singlet-A 2.0969 eV 591.26 nm f=0.0000
245 ->252 0.59833
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-B2 2.3369 eV 530.55 nm f=0.0001
232 ->252 0.14223
234 ->252 0.28579
247 ->252 0.54104
Excited State 3: Singlet-B3 2.3385 eV 530.19 nm f=0.0001
231 ->252 0.13446
233 ->252 0.28377
246 ->252 0.54261
Excited State 4: Singlet-B2 2.4162 eV 513.14 nm f=0.0005
248 ->251 -0.49369
249 ->250 0.51453
Excited State 5: Singlet-B3 2.4186 eV 512.63 nm f=0.0005
248 ->250 0.50693
249 ->251 0.50053
Excited State 6: Singlet-B1 2.8383 eV 436.82 nm f=0.0000
230 ->252 -0.55972
239 ->252 0.12507
243 ->252 0.17792
248 ->252 0.35384
Excited State 7: Singlet-B1 2.9304 eV 423.10 nm f=0.0000
246 ->250 0.56963
247 ->251 -0.38023
Excited State 8: Singlet-B2 2.9820 eV 415.78 nm f=0.0003
245 ->250 0.70283
Excited State 9: Singlet-B1 2.9876 eV 415.00 nm f=0.0000
246 ->250 0.38930
247 ->251 0.57653
Excited State 10: Singlet-B3 3.0103 eV 411.86 nm f=0.0005
245 ->251 0.70304
Excited State 11: Singlet-A 3.0575 eV 405.51 nm f=0.0000
246 ->251 -0.43999
247 ->250 0.52482
Excited State 12: Singlet-A 3.2684 eV 379.34 nm f=0.0000
246 ->251 0.50480
247 ->250 0.41849
249 ->252 0.14861
Excited State 13: Singlet-B3 3.3022 eV 375.47 nm f=1.0357
229 ->252 0.12249
248 ->250 -0.38467
249 ->251 0.40082
Excited State 14: Singlet-B2 3.3081 eV 374.79 nm f=1.0597
228 ->252 0.12157
248 ->251 0.40104
249 ->250 0.38283
Excited State 15: Singlet-A 3.4039 eV 364.24 nm f=0.0000
246 ->251 -0.10278
249 ->252 0.68632
Excited State 16: Singlet-B1 3.5043 eV 353.81 nm f=0.0000
230 ->252 0.35508
248 ->252 0.59725
Excited State 17: Singlet-B3 3.6590 eV 338.85 nm f=0.0201
244 ->250 0.67653
Excited State 18: Singlet-B2 3.6876 eV 336.22 nm f=0.0322
244 ->251 0.67451
Excited State 19: Singlet-B1 3.9091 eV 317.17 nm f=0.0146
248 ->253 0.67873
248 ->257 -0.11508
Excited State 20: Singlet-A 3.9134 eV 316.82 nm f=0.0000
249 ->253 0.67724
249 ->257 -0.12435
Excited State 21: Singlet-B3 4.0359 eV 307.20 nm f=0.0012
243 ->250 -0.12832
249 ->254 0.68753
Excited State 22: Singlet-B2 4.0386 eV 307.00 nm f=0.0078
248 ->254 0.69462
Excited State 23: Singlet-B2 4.0614 eV 305.28 nm f=0.0001
243 ->251 0.16293
249 ->255 0.67228
Excited State 24: Singlet-B3 4.0644 eV 305.05 nm f=0.0224
239 ->250 0.13660
243 ->250 0.21094
248 ->255 0.64696
Excited State 25: Singlet-B1 4.0780 eV 304.03 nm f=0.0003
249 ->256 0.70373
Excited State 26: Singlet-A 4.0831 eV 303.65 nm f=0.0000
248 ->256 0.70150
Excited State 27: Singlet-B3 4.1053 eV 302.01 nm f=0.1538
239 ->250 0.27073
243 ->250 0.54210
248 ->255 -0.26075
249 ->254 0.13007
Excited State 28: Singlet-B2 4.1349 eV 299.85 nm f=0.1626
239 ->251 0.24994
243 ->251 0.58947
249 ->255 -0.17735
Excited State 29: Singlet-B1 4.1994 eV 295.24 nm f=0.0034
241 ->251 -0.36308
242 ->250 0.59456
Excited State 30: Singlet-A 4.2026 eV 295.02 nm f=0.0000
241 ->250 0.57472
242 ->251 -0.39368