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沧海小海金虫 (著名写手)
东楚游侠
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[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？
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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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沧海小海
金虫 (著名写手)
东楚游侠
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2楼2015-11-16 14:38:42
