Ps-py:trans-diazophenyl-pyridin UV-Spektrum: Unterschied zwischen den Versionen
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Aktuelle Version vom 6. Juli 2010, 10:08 Uhr
zurück: Theoretische Untersuchungen zu den Plattenspieler-Molekülen
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>
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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