Porphyrin c6f5-Grundsystem UV-Spektrum: Unterschied zwischen den Versionen

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== Structure ==
== UV-VIS (B3LYP/LANL2DZ//PBE//TZVP) ==
'''Update:''' NSTATES=40


[[Datei:tddft-c6f5-niporph-s.uv.png | 600px]]
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<jmol>
   <jmolApplet>
   <jmolApplet>
   <title>tddft-c6f5-niporph-s</title><color>white</color>
   <title>tddft-c6f5-niporph-s</title><color>white</color>
   <script>set frank false;</script>
   <script>set frank false;</script>
   <size>400</size>
   <size>200</size>
   <uploadedFileContents>tddft-c6f5-niporph-s.log</uploadedFileContents>
   <uploadedFileContents>tddft-c6f5-niporph-s.log</uploadedFileContents>
   </jmolApplet>
   </jmolApplet>
Zeile 12: Zeile 14:
== Download ==
== Download ==
* Logfile: [[Datei:tddft-c6f5-niporph-s.log]]
* 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:====
<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
    228 ->252        0.12157
    248 ->251        0.40104
    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
    239 ->250        0.27073
    243 ->250        0.54210
    248 ->255        -0.26075
    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
    239 ->251        0.24994
    243 ->251        0.58947
    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 ==
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

Aktuelle Version vom 29. Juli 2010, 10:19 Uhr

UV-VIS (B3LYP/LANL2DZ//PBE//TZVP)

Update: NSTATES=40

Tddft-c6f5-niporph-s.uv.png <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

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

    MO229

  • MO248

    MO248

  • MO249

    MO249

to:

  • MO252

    MO252

  • MO250

    MO250

  • MO251

    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

    MO228

  • MO248

    MO248

  • MO249

    MO249

to:

  • MO252

    MO252

  • MO251

    MO251

  • MO250

    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

    MO239

  • MO243

    MO243

  • MO248

    MO248

  • MO249

    MO249

to:

  • MO250

    MO250

  • MO250

    MO250

  • MO255

    MO255

  • MO254

    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

    MO239

  • MO243

    MO243

  • MO249

    MO249

to:

  • MO252

    MO252

  • MO251

    MO251

  • MO255

    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
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