Cis-diazophenyl-pyridin UV-Spektrum: Unterschied zwischen den Versionen
Zur Navigation springen
Zur Suche springen
K (→State 1) |
K (→State 3) |
||
Zeile 31: | Zeile 31: | ||
</gallery> | </gallery> | ||
=== State 3 === | === State 3 = π → π* (HOMO-2 -> LUMO) === | ||
Excited State 3: Singlet-A 4.1101 eV 301.65 nm f=0.0375 | Excited State 3: Singlet-A 4.1101 eV 301.65 nm f=0.0375 | ||
45 -> 49 0.21740 | 45 -> 49 0.21740 | ||
46 -> 49 0.61258 | 46 -> 49 0.61258 π → π* | ||
48 -> 50 -0.21437 | 48 -> 50 -0.21437 | ||
Version vom 1. September 2010, 12:43 Uhr
UV-VIS (B3LYP/LANL2DZ//PBE//TZVP)
NSTATES=10
<jmolApplet> <title>tddft-cis-diazophenyl-pyridin-s</title><color>white</color> <script>set frank false;</script> <size>200</size> <uploadedFileContents>tddft-cis-diazophenyl-pyridin-s.log</uploadedFileContents> </jmolApplet>
</jmol>
Download
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:
to:
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:
to:
State 4
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
from:
to:
State 7
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
from:
to:
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:
to:
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:
to:
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