Trans-diazophenyl-pyridin UV-Spektrum: Unterschied zwischen den Versionen

Aktuelle Version vom 1. September 2010, 12:24 Uhr

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

NSTATES=20

<jmol>

 <jmolApplet>
  <title>tddft-trans-diazophenyl-pyridin-s</title><color>white</color>
  <script>set frank false;</script>
  <size>200</size>
  <uploadedFileContents>tddft-trans-diazophenyl-pyridin-s.log</uploadedFileContents>
 </jmolApplet>

</jmol>

Download

Logfile: Datei:Tddft-trans-diazophenyl-pyridin-s.log

wichtige Anregungen

State 1 = n → π* (HOMO -> LUMO)

Excited State 1: Singlet-A" 2.2881 eV 541.86 nm f=0.0000

    48 -> 49         0.65459
   HOMO  LUMO

from:

MO48

to:

MO49

State 3 = π → π* (HOMO-1 -> LUMO)

Excited State   3:   Singlet-A'     3.8393 eV  322.94 nm  f=0.6125
     45 -> 49         0.23766
     47 -> 49         0.59268      π → π*
  HOMO-1   LUMO

from:

MO45
MO47

to:

MO49
MO49

State 4

Excited State   4:   Singlet-A'     3.9636 eV  312.81 nm  f=0.1546
     45 -> 49         0.63081
     47 -> 49        -0.20947
     47 -> 51         0.13439

from:

MO45
MO47
MO47

to:

MO49
MO49
MO51

State 12

Excited State 12: Singlet-A' 5.6336 eV 220.08 nm f=0.0778

    45 -> 52         0.31534
    45 -> 53         0.15161
    47 -> 50         0.34438
    47 -> 51         0.47318

from:

MO45
MO45
MO47
MO47

to:

MO52
MO53
MO50
MO51

alle Anregungen

Excited State   1:   Singlet-A"     2.2881 eV  541.86 nm  f=0.0000
     48 -> 49         0.65459
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"     3.3039 eV  375.27 nm  f=0.0010
     46 -> 49         0.68668

Excited State   3:   Singlet-A'     3.8393 eV  322.94 nm  f=0.6125
     45 -> 49         0.23766
     47 -> 49         0.59268

Excited State   4:   Singlet-A'     3.9636 eV  312.81 nm  f=0.1546
     45 -> 49         0.63081
     47 -> 49        -0.20947
     47 -> 51         0.13439

Excited State   5:   Singlet-A'     4.0839 eV  303.59 nm  f=0.0397
     44 -> 49         0.66956
     47 -> 50         0.12454

Excited State   6:   Singlet-A"     4.9379 eV  251.09 nm  f=0.0002
     46 -> 50         0.60080
     46 -> 51        -0.24120
     48 -> 50        -0.26768

Excited State   7:   Singlet-A"     4.9476 eV  250.59 nm  f=0.0000
     46 -> 50         0.24884
     48 -> 50         0.64125

Excited State   8:   Singlet-A"     5.0169 eV  247.13 nm  f=0.0001
     48 -> 50        -0.10366
     48 -> 51         0.66544
     48 -> 52        -0.20533

Excited State   9:   Singlet-A'     5.0546 eV  245.29 nm  f=0.0250
     43 -> 49         0.63650
     47 -> 52         0.23381

Excited State  10:   Singlet-A"     5.1038 eV  242.93 nm  f=0.0003
     48 -> 51         0.22072
     48 -> 52         0.66258

Excited State  11:   Singlet-A"     5.5475 eV  223.50 nm  f=0.0045
     46 -> 49         0.10236
     46 -> 51        -0.33071
     46 -> 52         0.56413
     46 -> 53        -0.17380

Excited State  12:   Singlet-A'     5.6336 eV  220.08 nm  f=0.0778
     45 -> 52         0.31534
     45 -> 53         0.15161
     47 -> 50         0.34438
     47 -> 51         0.47318

Excited State  13:   Singlet-A'     5.6892 eV  217.93 nm  f=0.0307
     44 -> 52        -0.22401
     47 -> 50         0.52216
     47 -> 51        -0.35902

Excited State  14:   Singlet-A"     5.9603 eV  208.02 nm  f=0.0012
     42 -> 49         0.60181
     48 -> 53         0.32137

Excited State  15:   Singlet-A"     5.9933 eV  206.87 nm  f=0.0001
     46 -> 50         0.25178
     46 -> 51         0.55185
     46 -> 52         0.34534

Excited State  16:   Singlet-A"     5.9962 eV  206.77 nm  f=0.0009
     41 -> 49        -0.34073
     42 -> 49        -0.26272
     48 -> 53         0.53234

Excited State  17:   Singlet-A"     6.1139 eV  202.79 nm  f=0.0001
     41 -> 49         0.60066
     42 -> 49        -0.21715
     48 -> 53         0.27787

Excited State  18:   Singlet-A'     6.1373 eV  202.02 nm  f=0.0053
     43 -> 49        -0.11805
     44 -> 50         0.19953
     45 -> 50        -0.14209
     45 -> 51        -0.25553
     47 -> 52         0.53821

Excited State  19:   Singlet-A'     6.3320 eV  195.80 nm  f=0.0023
     45 -> 50         0.64838
     45 -> 51        -0.25287

Excited State  20:   Singlet-A'     6.4156 eV  193.25 nm  f=0.0476
     43 -> 50         0.27567
     43 -> 51        -0.13775
     44 -> 50         0.27375
     44 -> 51         0.36507
     44 -> 52        -0.30984
     45 -> 51         0.13008
     47 -> 50        -0.17973

Trans-diazophenyl-pyridin UV-Spektrum: Unterschied zwischen den Versionen

Aktuelle Version vom 1. September 2010, 12:24 Uhr

Inhaltsverzeichnis

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

Download

wichtige Anregungen

State 1 = n → π* (HOMO -> LUMO)

from:

to:

State 3 = π → π* (HOMO-1 -> LUMO)

from:

to:

State 4

from:

to:

State 12

from:

to:

alle Anregungen

Navigationsmenü

Trans-diazophenyl-pyridin UV-Spektrum: Unterschied zwischen den Versionen

Aktuelle Version vom 1. September 2010, 12:24 Uhr

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

Download

wichtige Anregungen

State 1 = n → π* (HOMO -> LUMO)

from:

to:

State 3 = π → π* (HOMO-1 -> LUMO)

from:

to:

State 4

from:

to:

State 12

from:

to:

alle Anregungen

Navigationsmenü

Suche