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沧海小海

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东楚游侠

应助: 11 (小学生)
金币: 1722.7
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红花: 11
帖子: 2110
在线: 481.4小时
虫号: 1948544
注册: 2012-08-21
性别: GG
专业: 配位化学

[求助] 激发单重态和三重态的吸收和发射能量怎么看？得到的UV-vis是吸收光谱吗？

如题,之前只听过单重激发态的第一个是吸收，最后一个是发射，现在同时算了单重态和三重态，这该怎么看？还有振子强度最大的才是有效的吗？磷光发射怎么看？求大神帮帮小白！

Excitation energies and oscillator strengths:

Excited State 1:    Triplet-A    -0.6796 eV -1824.42 nm  f=-0.0000  <S**2>=2.000
   40 -> 46       0.19298
   41 -> 46       0.12232
   42 -> 46       0.28680
   43 -> 46       0.14330
   45 -> 46       -0.70724
   40 <- 46       0.14773
   42 <- 46       0.17813
   43 <- 46       0.13637
   45 <- 46       0.29582
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) =  -925.886704508
Copying the excited state density for this state as the 1-particle RhoCI density.

Excited State 2:    Singlet-A    0.4991 eV 2483.97 nm  f=0.0048  <S**2>=0.000
   44 -> 46       -0.12624
   45 -> 46       -0.72777
   45 <- 46       0.24643

Excited State 3:    Triplet-A    0.8888 eV 1395.03 nm  f=0.0000  <S**2>=2.000
   40 -> 46       -0.30173
   41 -> 46       -0.20121
   42 -> 46       -0.38554
   43 -> 46       -0.32377
   44 -> 46       -0.38081
   45 -> 46       -0.34041
   40 <- 46       -0.15953
   42 <- 46       -0.20707
   43 <- 46       -0.12293
   45 <- 46       0.25025

Excited State 4:    Triplet-A    1.2672 eV  978.38 nm  f=0.0000  <S**2>=2.000
   40 -> 46       0.16971
   41 -> 46       0.11469
   42 -> 46       0.25337
   43 -> 46       0.15405
   44 -> 46       -0.59431
   45 -> 46       0.18392

Excited State 5:    Singlet-A    1.3498 eV  918.56 nm  f=0.0024  <S**2>=0.000
   44 -> 46       -0.69258
   45 -> 46       0.12761

Excited State 6:    Triplet-A    2.2916 eV  541.03 nm  f=0.0000  <S**2>=2.000
   44 -> 47       0.17338
   45 -> 47       -0.67586

Excited State 7:    Triplet-A    2.8999 eV  427.55 nm  f=0.0000  <S**2>=2.000
   42 -> 46       0.16757
   43 -> 46       -0.27472
   44 -> 47       0.59096
   45 -> 47       0.16241

Excited State 8:    Triplet-A    3.1796 eV  389.93 nm  f=0.0000  <S**2>=2.000
   42 -> 46       -0.29720
   43 -> 46       0.51902
   44 -> 47       0.31440

Excited State 9:    Singlet-A    3.2542 eV  381.00 nm  f=0.0099  <S**2>=0.000
   42 -> 46       -0.19770
   43 -> 46       0.66086

Excited State  10:    Singlet-A    3.5681 eV  347.48 nm  f=0.0352  <S**2>=0.000
   40 -> 46       -0.11201
   41 -> 46       -0.31778
   42 -> 46       0.35965
   45 -> 47       0.49047

Excited State  11:    Triplet-A    3.6052 eV  343.91 nm  f=0.0000  <S**2>=2.000
   40 -> 46       -0.20917
   41 -> 46       -0.55601
   42 -> 46       0.33676
   43 -> 46       0.13724

Excited State  12:    Singlet-A    3.7255 eV  332.79 nm  f=0.1729  <S**2>=0.000
   40 -> 46       -0.17029
   41 -> 46       -0.22577
   42 -> 46       0.39388
   43 -> 46       0.15183
   45 -> 47       -0.47280

Excited State  13:    Singlet-A    3.8371 eV  323.12 nm  f=0.0126  <S**2>=0.000
   37 -> 46       -0.10189
   40 -> 46       0.20572
   41 -> 46       -0.57435
   42 -> 46       -0.30821

Excited State  14:    Triplet-A    3.9120 eV  316.93 nm  f=0.0000  <S**2>=2.000
   34 -> 46       0.17427
   37 -> 46       0.33328
   45 -> 48       -0.56082

Excited State  15:    Triplet-A    3.9582 eV  313.23 nm  f=0.0000  <S**2>=2.000
   37 -> 46       -0.12180
   39 -> 46       -0.12322
   40 -> 46       0.51184
   41 -> 46       -0.36224
   42 -> 46       -0.19714
   45 -> 48       -0.11881

Excited State  16:    Triplet-A    4.0094 eV  309.23 nm  f=0.0000  <S**2>=2.000
   34 -> 46       0.23552
   37 -> 46       0.46723
   40 -> 46       0.20144
   45 -> 48       0.38102

Excited State  17:    Singlet-A    4.1548 eV  298.41 nm  f=0.0006  <S**2>=0.000
   37 -> 46       0.16466
   40 -> 46       0.13812
   45 -> 48       -0.66096

Excited State  18:    Singlet-A    4.2489 eV  291.80 nm  f=0.0656  <S**2>=0.000
   34 -> 46       0.18836
   37 -> 46       0.47426
   40 -> 46       0.38707
   45 -> 48       0.22798

Excited State  19:    Triplet-A    4.2858 eV  289.29 nm  f=0.0000  <S**2>=2.000
   39 -> 46       0.65667
   40 -> 46       0.15550

Excited State  20:    Triplet-A    4.3074 eV  287.84 nm  f=0.0000  <S**2>=2.000
   44 -> 48       -0.19007
   45 -> 49       -0.64628

Excited State  21:    Singlet-A    4.3734 eV  283.49 nm  f=0.0023  <S**2>=0.000
   37 -> 46       -0.17199
   39 -> 46       0.66756
   40 -> 46       0.10974

Excited State  22:    Singlet-A    4.5344 eV  273.43 nm  f=0.2018  <S**2>=0.000
   44 -> 47       0.62631
   44 -> 48       0.17348
   45 -> 49       0.18975

Excited State  23:    Singlet-A    4.5538 eV  272.26 nm  f=0.0419  <S**2>=0.000
   34 -> 46       0.12664
   36 -> 46       0.35781
   37 -> 46       0.29353
   38 -> 46       -0.12465
   39 -> 46       0.16994
   40 -> 46       -0.36216
   42 -> 46       -0.18078
   45 -> 49       0.18975

Excited State  24:    Singlet-A    4.5714 eV  271.22 nm  f=0.0359  <S**2>=0.000
   38 -> 46       -0.21031
   40 -> 46       -0.11377
   44 -> 47       0.19487
   45 -> 49       -0.60717

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