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请问：如何根据光谱的log文件确定跃迁方式
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算完吸收光谱，如何确定电子跃迁方式啊？比如：HOMO-1跃迁到LUMO+2之类的。而且我看到，有的分子给出了两，三种电子跃迁方式（当然，只有其中一种的振动频率f最大，代表最大吸收）。 请问：像HOMO n 到 LUMO n 的跃迁是怎么确定的？ 我的吸收光谱是这样的： （请高手指导小弟啊！我给５金币，我财产的５０％） Excitation energies and oscillator strengths: Excited State 1: Singlet-A 2.8194 eV 439.75 nm f=0.8146 178 ->179 0.67064 This state for optimization and/or second-order correction. Total Energy, E(RPA) = -2074.50653256 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A 3.2784 eV 378.19 nm f=0.0001 178 ->180 0.70589 Excited State 3: Singlet-A 3.3234 eV 373.06 nm f=0.0716 177 ->179 0.67767 Excited State 4: Singlet-A 3.6067 eV 343.76 nm f=0.0031 176 ->179 -0.22127 177 ->182 -0.14147 178 ->181 0.62765 Excited State 5: Singlet-A 3.7208 eV 333.22 nm f=0.0502 173 ->179 0.11321 177 ->180 0.11573 177 ->181 -0.24512 178 ->182 0.61923 Excited State 6: Singlet-A 3.7615 eV 329.61 nm f=0.0096 177 ->180 0.69377 178 ->182 -0.10410 Excited State 7: Singlet-A 3.8021 eV 326.09 nm f=0.0119 176 ->179 0.14950 178 ->183 0.45883 178 ->185 0.50616 Excited State 8: Singlet-A 3.8222 eV 324.38 nm f=0.0145 176 ->179 0.61081 178 ->181 0.19804 178 ->183 -0.21568 178 ->187 0.11094 Excited State 9: Singlet-A 3.8638 eV 320.89 nm f=0.1857 177 ->183 -0.16097 177 ->185 0.10457 178 ->184 0.65260 Excited State 10: Singlet-A 3.8718 eV 320.22 nm f=0.1122 176 ->179 -0.12935 177 ->184 0.18783 178 ->183 -0.44407 178 ->185 0.46390 Excited State 11: Singlet-A 4.0930 eV 302.92 nm f=0.0056 177 ->182 -0.23870 178 ->186 0.56177 178 ->187 0.25733 Excited State 12: Singlet-A 4.1051 eV 302.03 nm f=0.0066 173 ->179 0.16087 175 ->179 0.63141 178 ->182 -0.10466 178 ->190 -0.12223 Excited State 13: Singlet-A 4.1668 eV 297.56 nm f=0.0037 177 ->181 0.63826 178 ->182 0.24532 Excited State 14: Singlet-A 4.1952 eV 295.54 nm f=0.1482 174 ->179 0.16549 176 ->179 -0.10552 177 ->182 -0.19901 178 ->186 -0.34876 178 ->187 0.49008 178 ->189 -0.11757 Excited State 15: Singlet-A 4.2310 eV 293.03 nm f=0.0180 173 ->179 -0.18801 175 ->179 0.17858 177 ->186 -0.15618 177 ->187 -0.15672 178 ->188 0.52727 178 ->190 0.23442 Excited State 16: Singlet-A 4.2928 eV 288.82 nm f=0.0020 177 ->183 0.43544 177 ->185 0.50476 178 ->188 0.13897 178 ->190 -0.11498 Excited State 17: Singlet-A 4.3038 eV 288.08 nm f=0.0000 174 ->179 0.19223 177 ->182 0.56297 177 ->188 -0.12812 178 ->181 0.18235 178 ->187 0.25498 Excited State 18: Singlet-A 4.3296 eV 286.37 nm f=0.0162 176 ->180 0.19574 177 ->183 0.10807 177 ->185 0.14495 177 ->189 0.20117 178 ->188 -0.26386 178 ->190 0.50364 Excited State 19: Singlet-A 4.3336 eV 286.10 nm f=0.0289 177 ->182 -0.12471 177 ->188 -0.14450 177 ->190 0.16717 178 ->189 0.62631 Excited State 20: Singlet-A 4.3395 eV 285.71 nm f=0.1137 172 ->179 0.11110 174 ->180 0.18722 176 ->180 0.57661 178 ->190 -0.18648 Excited State 21: Singlet-A 4.4030 eV 281.59 nm f=0.0399 174 ->179 0.12461 177 ->184 0.64051 178 ->183 0.17373 178 ->185 -0.12903 Excited State 22: Singlet-A 4.4051 eV 281.46 nm f=0.1287 177 ->183 0.49465 177 ->185 -0.42624 178 ->184 0.21129 Excited State 23: Singlet-A 4.4447 eV 278.95 nm f=0.0673 177 ->186 0.13280 178 ->191 0.67890 Excited State 24: Singlet-A 4.4670 eV 277.55 nm f=0.0878 174 ->179 0.61137 175 ->181 0.10626 177 ->184 -0.11870 178 ->187 -0.24825 Excited State 25: Singlet-A 4.5447 eV 272.81 nm f=0.2048 173 ->179 0.41881 177 ->186 -0.40302 177 ->187 0.12161 178 ->190 0.13872 178 ->191 0.17304 178 ->192 -0.21564 Excited State 26: Singlet-A 4.5569 eV 272.08 nm f=0.0000 173 ->180 0.13201 175 ->180 0.69059 Excited State 27: Singlet-A 4.6395 eV 267.24 nm f=0.0193 172 ->179 -0.18662 173 ->179 -0.11741 174 ->180 0.28158 176 ->180 -0.13071 176 ->181 0.19651 176 ->183 0.31007 176 ->185 0.39274 177 ->186 -0.11881 Excited State 28: Singlet-A 4.6544 eV 266.38 nm f=0.0069 173 ->179 0.31555 176 ->183 0.10215 176 ->185 0.11968 177 ->186 0.48591 178 ->188 0.23810 178 ->190 0.16430 Excited State 29: Singlet-A 4.6783 eV 265.02 nm f=0.0161 172 ->179 0.13190 176 ->181 0.62679 176 ->185 -0.12706 176 ->187 -0.10418 177 ->187 -0.15413 Excited State 30: Singlet-A 4.7103 eV 263.22 nm f=0.0367 172 ->179 -0.30259 173 ->179 -0.19704 176 ->181 0.17137 176 ->185 -0.11105 177 ->187 0.49454 178 ->190 0.11332 Excited State 31: Singlet-A 4.7199 eV 262.68 nm f=0.0298 170 ->179 -0.11973 172 ->179 0.54663 173 ->179 -0.10244 176 ->180 -0.11668 176 ->185 0.12228 177 ->187 0.32754 Excited State 32: Singlet-A 4.8046 eV 258.05 nm f=0.0001 177 ->188 0.53246 177 ->190 0.37087 178 ->186 0.10247 178 ->187 0.12290 Excited State 33: Singlet-A 4.8528 eV 255.49 nm f=0.0066 171 ->179 0.39497 176 ->182 0.19005 177 ->188 -0.26667 177 ->190 0.39504 178 ->189 -0.23234 Excited State 34: Singlet-A 4.8563 eV 255.31 nm f=0.0196 170 ->179 0.18882 173 ->179 0.16623 177 ->187 0.17015 178 ->192 0.59379 Excited State 35: Singlet-A 4.8578 eV 255.23 nm f=0.0058 171 ->179 -0.21698 176 ->182 0.64478 176 ->188 -0.11493 Excited State 36: Singlet-A 4.8661 eV 254.79 nm f=0.0030 170 ->179 0.27829 177 ->189 0.53884 178 ->188 0.14974 178 ->190 -0.19682 178 ->192 -0.16741 Excited State 37: Singlet-A 4.8983 eV 253.12 nm f=0.0006 170 ->180 0.10145 172 ->180 -0.33643 173 ->180 -0.10159 176 ->191 0.23803 177 ->191 0.52707 Excited State 38: Singlet-A 4.9249 eV 251.75 nm f=0.0016 171 ->179 0.51186 176 ->182 0.13552 177 ->188 0.23257 177 ->190 -0.33604 178 ->189 0.11732 Excited State 39: Singlet-A 4.9488 eV 250.53 nm f=0.0252 170 ->179 0.57598 172 ->179 0.12883 177 ->189 -0.31355 178 ->192 -0.11195 Excited State 40: Singlet-A 4.9671 eV 249.61 nm f=0.0001 175 ->181 0.10643 176 ->184 0.67758 177 ->191 -0.10039 |
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2楼2008-09-03 08:23:46
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ducer001(金币+1,VIP+0):good
ducer001(金币+1,VIP+0):good
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first open your *.chk file with gv,then follow the order of menu EDIT -> MOS ->(select some MO in the right pane,the number besides the MO is the number in your log file,such as 176 ->191) then you can identify which number represent which MO I can't input chinese now,may you can understand what I said.my english is poor |
3楼2008-09-03 08:37:59
4楼2008-09-03 10:07:31
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6楼2008-09-03 16:32:56