Cis-diazophenyl-pyridin UV-Spektrum

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

NSTATES=10

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• Logfile: Datei:Tddft-cis-diazophenyl-pyridin-s.log

wichtige Anregungen

State 1 = n → π*

Excited State   1:   Singlet-A      2.3700 eV  523.14 nm  f=0.0310
     48 -> 49         0.62132     n → π*
   HOMO   LUMO

from:

• 

  MO48

to:

• 

  MO49

State 2 = n-Py → π*

Excited State 2: Singlet-A 3.6920 eV 335.82 nm f=0.0024

    47 -> 49         0.68545   n-Py → π*
  HOMO-1  LUMO

from:

• 

  MO47

to:

• 

  MO49

State 3 = π → π* (HOMO-2 -> LUMO)

Excited State   3:   Singlet-A      4.1101 eV  301.65 nm  f=0.0375
     45 -> 49         0.21740
     46 -> 49         0.61258  π → π*
     48 -> 50        -0.21437

from:

• 

  MO45

• 

  MO46

• 

  MO48

to:

• 

  MO49

• 

  MO49

• 

  MO50

State 4 Phenyl-π → π*

Excited State   4:   Singlet-A      4.1608 eV  297.98 nm  f=0.0405
     43 -> 49        -0.10063
     45 -> 49         0.60934  Phenyl-π → π*
     46 -> 49        -0.18482
     48 -> 51         0.15544
     48 -> 52         0.13132

from:

• 

  MO43

• 

  MO45

• 

  MO46

• 

  MO48

• 

  MO48

to:

• 

  MO49

• 

  MO49

• 

  MO49

• 

  MO51

• 

  MO52

State 7 Pyridyl-π → π*

Excited State   7:   Singlet-A      4.6041 eV  269.29 nm  f=0.1098
     43 -> 49         0.41262  Pyridyl-π → π*
     44 -> 49         0.36012  Pyridyl-π → π*
     47 -> 51        -0.11685
     48 -> 51        -0.31164
     48 -> 52         0.12786

from:

• 

  MO43

• 

  MO44

• 

  MO47

• 

  MO48

• 

  MO48

to:

• 

  MO49

• 

  MO49

• 

  MO51

• 

  MO51

• 

  MO52

State 8

Excited State   8:   Singlet-A      4.7563 eV  260.67 nm  f=0.0642
     43 -> 49         0.41344
     44 -> 49        -0.11748
     47 -> 51         0.23358
     48 -> 50         0.25417
     48 -> 51         0.20646
     48 -> 52        -0.27730

from:

• 

  MO43

• 

  MO44

• 

  MO47

• 

  MO48

• 

  MO48

• 

  MO48

to:

• 

  MO49

• 

  MO49

• 

  MO51

• 

  MO50

• 

  MO51

• 

  MO52

State 9

Excited State   9:   Singlet-A      4.8335 eV  256.51 nm  f=0.0307
     45 -> 49        -0.10806
     47 -> 50         0.13469
     48 -> 51         0.22917
     48 -> 52         0.55821
     48 -> 53        -0.10488

from:

• 

  MO45

• 

  MO47

• 

  MO48

• 

  MO48

• 

  MO48

to:

• 

  MO49

• 

  MO50

• 

  MO51

• 

  MO52

• 

  MO53

alle Anregungen

Excited State   1:   Singlet-A      2.3700 eV  523.14 nm  f=0.0310
     48 -> 49         0.62132
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      3.6920 eV  335.82 nm  f=0.0024
     47 -> 49         0.68545

Excited State   3:   Singlet-A      4.1101 eV  301.65 nm  f=0.0375
     45 -> 49         0.21740
     46 -> 49         0.61258
     48 -> 50        -0.21437

Excited State   4:   Singlet-A      4.1608 eV  297.98 nm  f=0.0405
     43 -> 49        -0.10063
     45 -> 49         0.60934
     46 -> 49        -0.18482
     48 -> 51         0.15544
     48 -> 52         0.13132

Excited State   5:   Singlet-A      4.3622 eV  284.23 nm  f=0.0127
     43 -> 49        -0.10085
     44 -> 49         0.52554
     48 -> 51         0.42082
     48 -> 52        -0.11054

Excited State   6:   Singlet-A      4.4765 eV  276.96 nm  f=0.0113
     43 -> 49        -0.22678
     44 -> 49         0.15498
     46 -> 49         0.17124
     48 -> 50         0.57871
     48 -> 51        -0.14737

Excited State   7:   Singlet-A      4.6041 eV  269.29 nm  f=0.1098
     43 -> 49         0.41262
     44 -> 49         0.36012
     47 -> 51        -0.11685
     48 -> 51        -0.31164
     48 -> 52         0.12786

Excited State   8:   Singlet-A      4.7563 eV  260.67 nm  f=0.0642
     43 -> 49         0.41344
     44 -> 49        -0.11748
     47 -> 51         0.23358
     48 -> 50         0.25417
     48 -> 51         0.20646
     48 -> 52        -0.27730

Excited State   9:   Singlet-A      4.8335 eV  256.51 nm  f=0.0307
     45 -> 49        -0.10806
     47 -> 50         0.13469
     48 -> 51         0.22917
     48 -> 52         0.55821
     48 -> 53        -0.10488

Excited State  10:   Singlet-A      4.9472 eV  250.61 nm  f=0.0084
     44 -> 49         0.10858
     47 -> 50        -0.31445
     47 -> 51         0.50323
     47 -> 52        -0.21561
     48 -> 51        -0.19111
     48 -> 52         0.15367