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cquccc

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[交流] 富勒烯异构体自旋多重度确定问题？有坐标。第一激发态呢？

分子直角坐标如下：
C                -1.43180659 -1.22200112 2.81569917
C                -0.74189039 -2.33008400 2.22601518
C                0.74143961 -2.33021668 2.22599108
C                1.42305669 -3.03483759 1.18429307
C                2.70102857 -2.59254434 0.72292097
C                2.70106747 -2.59258341 -0.72295903
C                3.28916918 -1.37166831 -1.18080413
C                2.68952897 -0.71685849 -2.24735012
C                2.64581966 0.73753250 -2.27872619
C                1.43021153 1.13198421 -2.97188613
C                0.73296232 2.26404208 -2.57389914
C                -0.73252868 2.26415277 -2.57387705
C                -1.18365977 3.03025373 -1.42263905
C                -2.32425564 2.62872252 -0.72878396
C                -2.32425555 2.62870659 0.72881304
C                -3.09085227 1.47316145 1.18099015
C                -2.64565704 0.73797360 2.27873115
C                -2.68962474 -0.71639041 2.24733123
C                -0.70076580 -0.08900594 3.30805307
C                -1.43000708 1.13222289 2.97191905
C                -0.73253335 2.26413302 2.57390195
C                -1.18365659 3.03024987 1.42267395
C                0.00033027 3.47878508 0.69512585
C                0.00032918 3.47879802 -0.69509115
C                1.18422823 3.03005023 -1.42263221
C                2.32476336 2.62833851 -0.72879626
C                3.09114558 1.47262165 -1.18098126
C                3.59958180 0.77513082 -0.00000725
C                3.71995310 -0.60434316 -0.00001620
C                3.28924834 -1.37173519 1.18083987
C                2.68947126 -0.71687127 2.24727388
C                1.43157841 -1.22225251 2.81567598
C                0.70076920 -0.08913864 3.30807298
C                1.43022792 1.13196450 2.97188687
C                0.73298065 2.26402233 2.57392986
C                1.18423141 3.03003037 1.42265479
C                2.32477645 2.62833758 0.72881174
C                3.09113073 1.47260777 1.18097174
C                2.64582496 0.73751072 2.27872881
C                0.68295970 -3.46861080 -0.00001386
C                1.42304354 -3.03477070 -1.18429393
C                0.74144832 -2.33020390 -2.22603292
C                1.43156904 -1.22221778 -2.81566202
C                0.70076277 -0.08908896 -3.30806302
C                -0.70077523 -0.08895626 -3.30804593
C                -1.42999947 1.13223860 -2.97191195
C                -2.64567234 0.73798438 -2.27870585
C                -3.09087042 1.47316634 -1.18098085
C                -3.59943220 0.77575728 0.00000921
C                -3.72004190 -0.60368174 0.00000529
C                -3.28944667 -1.37112659 1.18083030
C                -2.70154643 -2.59209649 0.72295932
C                -1.42365331 -3.03455820 1.18428026
C                -0.68364330 -3.46843010 -0.00001077
C                -1.42366746 -3.03456831 -1.18433274
C                -0.74191468 -2.33004722 -2.22602182
C                -1.43183096 -1.22198339 -2.81570883
C                -2.68963503 -0.71637763 -2.24733677
C                -3.28944782 -1.37113271 -1.18083170
C                -2.70156753 -2.59209756 -0.72298768
结构特征：1）含有四个活性位点； 2）其中两个C旋转90度就得到大名鼎鼎的富勒烯C60。请问，当您看到这个分子的3D结构时，您的直觉是几重态？

[ Last edited by cquccc on 2012-9-18 at 20:01 ]

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