C6f5-ps-py singlett trans 28 UV-Spektrum

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

Update: NSTATES=40

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Logfile: Datei:C6f5-ps-py.28-trans-s-u.tddft.log

sollte eigentlich tddft-c6f5-niporph-trans-28-s.log heißen

wichtige Anregungen

586 nm(f=0.0000) : Ni(dz²) → N->Ni(px&py)*

Excited State   1:   Singlet-A      2.1160 eV  585.93 nm  f=0.0000
   268 ->280         0.58638 Ni(dz²) → N->Ni*
   268 ->281        -0.11995

from:

MO268
MO268

to:

MO280
MO281

528nm(f=0.0008): n → π* (Diazo)

Excited State   2:   Singlet-A      2.3503 eV  527.52 nm  f=0.0008
   271 ->280         0.12055
   274 ->278        -0.19241
   274 ->279         0.58697  n → π*

from:

MO271
MO274
MO274

to:

MO280
MO278
MO279

527nm(f=0004) : Porph(π-x) → N->Ni*

Excited State   3:   Singlet-A      2.3532 eV  526.88 nm  f=0.0004
   254 ->280         0.20530
   255 ->280         0.17987
   269 ->280        -0.14799
   270 ->280         0.17997
   271 ->280         0.45212 Porph(π-x) → N->Ni* genauer: Porph(π-x)->Ni(dxz)* → N->Ni*
   274 ->279        -0.16845

from:

MO271

to:

MO280

527nm(f=0.0005) : Porph(π-y) → N->Ni*

Excited State   4:   Singlet-A      2.3546 eV  526.56 nm  f=0.0005
   253 ->280        -0.20691
   254 ->280         0.15727
   255 ->280        -0.12733
   270 ->280         0.48931 Porph(π-y) → N->Ni* genauer: Porph(πy)->*Ni(dxz) → N->Ni*
   271 ->280        -0.17210
   276 ->277         0.10589

from:

MO270

to:

MO280

520nm(f=0.0058) : Porphyrin π → Porphyrin π* (HOMO -> LUMO)

Excited State   5:   Singlet-A      2.3845 eV  519.95 nm  f=0.0058
   275 ->278        -0.46779 Porphyrin π → Porphyrin π*
   276 ->277         0.51694 Porphyrin π → Porphyrin π*

from:

MO275
MO276

to:

MO278
MO277

516.69nm(f=0.0004): Porphyrin π → Porphyrin π* (HOMO-1 -> LUMO+1)

Excited State   6:   Singlet-A      2.3996 eV  516.69 nm  f=0.0004
   275 ->277         0.49941  Porphyrin π → Porphyrin π*
   276 ->278         0.50110  Porphyrin π → Porphyrin π*

from:

MO275
MO276

to:

MO277
MO278

451.25nm(f=0.0002): Diazo-n → Porphyrin-π*

Excited State   7:   Singlet-A      2.7476 eV  451.25 nm  f=0.0002
   274 ->277         0.70402 Diazo-n → Porphyrin-π* (LUMO+1)

from:

MO274

to:

MO277

438.57 (f=0.0002): Diazo-n → Porphyrin-π*

Excited State 8: Singlet-A 2.8270 eV 438.57 nm f=0.0002

   274 ->278         0.67304 Diazo-n → Porphyrin-π* (LUMO+1)
   274 ->279         0.20045

from:

MO274
MO274

to:

MO278
MO279

436nm (f=0.0000): Ni(dx²-y²) → N->Ni*

Excited State   9:   Singlet-A      2.8438 eV  435.97 nm  f=0.0000
   251 ->280         0.52980  Ni(dx²-y²) → N->Ni*
   251 ->281        -0.10945
   264 ->280         0.20796
   276 ->280         0.37090

from:

MO251

to:

MO280

423nm(f=0.0011): Porphyrin(π) → Porphyrin(π*)

Excited State  10:   Singlet-A      2.9325 eV  422.79 nm  f=0.0011
   269 ->277        -0.11127
   270 ->277        -0.38443  Porphyrin(π-x) → Porphyrin(π*)
   270 ->278        -0.24232
   271 ->277         0.42400  Porphyrin(π-y) → Porphyrin(π*)
   271 ->278        -0.18880
   273 ->277        -0.15376

from:

MO270
MO271

to:

MO277
MO277

421nm(f=0.0484): Porphyrin(π) → Diazo(π*)

Excited State  11:   Singlet-A      2.9449 eV  421.02 nm  f=0.0484
    275 ->277         0.14262
    276 ->278        -0.16976
    276 ->279         0.65184 Porphyrin(π) (HOMO) → Diazo(π*)

from:

MO275
MO276
MO276

to:

MO277
MO278
MO279

411nm(f=0.0372) : Porphyrin(π) → Diazo(π*)

Excited State  14:   Singlet-A      3.0181 eV  410.80 nm  f=0.0372
    273 ->277        -0.10099
    275 ->278        -0.16846
    275 ->279         0.65298  Porphyrin(π) → Diazo(π*)
    276 ->277        -0.10991

from:

MO273
MO275
MO275
MO276

to:

MO277
MO278
MO279
MO277

399nm(f=0.0348) : Diazo(π) → Porphyrin(π*)

Excited State  18:   Singlet-A      3.1074 eV  398.99 nm  f=0.0348
    269 ->278        -0.12233
    273 ->277        -0.12667
    273 ->278         0.64260  Diazophenyl(π*) → Porphyrin(π*)

from:

MO269
MO273
MO273

to:

MO278
MO277
MO278

State 19

Excited State  19:   Singlet-A      3.1858 eV  389.18 nm  f=0.3713
    269 ->278         0.27740
    273 ->278         0.17087
    273 ->279        -0.11017
    275 ->277         0.31934
    276 ->278        -0.31212
    276 ->279        -0.21777

from:

MO269
MO273
MO273
MO275
MO276
MO276

to:

MO278
MO278
MO279
MO277
MO278
MO279

State 20

Excited State  20:   Singlet-A      3.2236 eV  384.62 nm  f=0.5407
    269 ->277        -0.34724
    271 ->277        -0.10679
    273 ->277        -0.10226
    275 ->278         0.33570
    275 ->279         0.17578
    276 ->277         0.29015

from:

MO269
MO271
MO273
MO275
MO275
MO276

to:

MO277
MO277
MO277
MO278
MO279
MO277

alle Anregungen

Excited State   1:   Singlet-A      2.1160 eV  585.93 nm  f=0.0000
    268 ->280         0.58638
    268 ->281        -0.11995
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      2.3503 eV  527.52 nm  f=0.0008
    271 ->280         0.12055
    274 ->278        -0.19241
    274 ->279         0.58697

Excited State   3:   Singlet-A      2.3532 eV  526.88 nm  f=0.0004
    254 ->280         0.20530
    255 ->280         0.17987
    269 ->280        -0.14799
    270 ->280         0.17997
    271 ->280         0.45212
    274 ->279        -0.16845

Excited State   4:   Singlet-A      2.3546 eV  526.56 nm  f=0.0005
    253 ->280        -0.20691
    254 ->280         0.15727
    255 ->280        -0.12733
    270 ->280         0.48931
    271 ->280        -0.17210
    276 ->277         0.10589

Excited State   5:   Singlet-A      2.3845 eV  519.95 nm  f=0.0058
    275 ->278        -0.46779
    276 ->277         0.51694

Excited State   6:   Singlet-A      2.3996 eV  516.69 nm  f=0.0004
    275 ->277         0.49941
    276 ->278         0.50110

Excited State   7:   Singlet-A      2.7476 eV  451.25 nm  f=0.0002
    274 ->277         0.70402

Excited State   8:   Singlet-A      2.8270 eV  438.57 nm  f=0.0002
    274 ->278         0.67304
    274 ->279         0.20045

Excited State   9:   Singlet-A      2.8438 eV  435.97 nm  f=0.0000
    251 ->280         0.52980
    251 ->281        -0.10945
    264 ->280         0.20796
    276 ->280         0.37090

Excited State  10:   Singlet-A      2.9325 eV  422.79 nm  f=0.0011
    269 ->277        -0.11127
    270 ->277        -0.38443
    270 ->278        -0.24232
    271 ->277         0.42400
    271 ->278        -0.18880
    273 ->277        -0.15376

Excited State  11:   Singlet-A      2.9449 eV  421.02 nm  f=0.0484
    275 ->277         0.14262
    276 ->278        -0.16976
    276 ->279         0.65184

Excited State  12:   Singlet-A      2.9705 eV  417.39 nm  f=0.0011
    268 ->277         0.68768

Excited State  13:   Singlet-A      2.9932 eV  414.22 nm  f=0.0014
    270 ->277         0.43409
    270 ->278         0.15671
    271 ->277         0.29197
    271 ->278        -0.37799
    273 ->278         0.11434

Excited State  14:   Singlet-A      3.0181 eV  410.80 nm  f=0.0372
    273 ->277        -0.10099
    275 ->278        -0.16846
    275 ->279         0.65298
    276 ->277        -0.10991

Excited State  15:   Singlet-A      3.0464 eV  406.98 nm  f=0.0008
    268 ->278         0.64520
    273 ->277        -0.19630
    273 ->278        -0.13950

Excited State  16:   Singlet-A      3.0526 eV  406.16 nm  f=0.0058
    268 ->278         0.23219
    270 ->278        -0.17747
    271 ->278        -0.12051
    273 ->277         0.58842
    275 ->279         0.15544

Excited State  17:   Singlet-A      3.0845 eV  401.96 nm  f=0.0004
    270 ->277        -0.13774
    270 ->278         0.45472
    271 ->277         0.31897
    271 ->278         0.28903
    273 ->277         0.19487

Excited State  18:   Singlet-A      3.1074 eV  398.99 nm  f=0.0348
    269 ->278        -0.12233
    273 ->277        -0.12667
    273 ->278         0.64260

Excited State  19:   Singlet-A      3.1858 eV  389.18 nm  f=0.3713
    269 ->278         0.27740
    273 ->278         0.17087
    273 ->279        -0.11017
    275 ->277         0.31934
    276 ->278        -0.31212
    276 ->279        -0.21777

Excited State  20:   Singlet-A      3.2236 eV  384.62 nm  f=0.5407
    269 ->277        -0.34724
    271 ->277        -0.10679
    273 ->277        -0.10226
    275 ->278         0.33570
    275 ->279         0.17578
    276 ->277         0.29015

C6f5-ps-py singlett trans 28 UV-Spektrum

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

Download

wichtige Anregungen

586 nm(f=0.0000) : Ni(dz²) → N->Ni(px&py)*

from:

to:

528nm(f=0.0008): n → π* (Diazo)

from:

to:

527nm(f=0004) : Porph(π-x) → N->Ni*

from:

to:

527nm(f=0.0005) : Porph(π-y) → N->Ni*

from:

to:

520nm(f=0.0058) : Porphyrin π → Porphyrin π* (HOMO -> LUMO)

from:

to:

516.69nm(f=0.0004): Porphyrin π → Porphyrin π* (HOMO-1 -> LUMO+1)

from:

to:

451.25nm(f=0.0002): Diazo-n → Porphyrin-π*

from:

to:

438.57 (f=0.0002): Diazo-n → Porphyrin-π*

from:

to:

436nm (f=0.0000): Ni(dx²-y²) → N->Ni*

from:

to:

423nm(f=0.0011): Porphyrin(π) → Porphyrin(π*)

from:

to:

421nm(f=0.0484): Porphyrin(π) → Diazo(π*)

from:

to:

411nm(f=0.0372) : Porphyrin(π) → Diazo(π*)

from:

to:

399nm(f=0.0348) : Diazo(π) → Porphyrin(π*)

from:

to:

State 19

from:

to:

State 20

from:

to:

alle Anregungen

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