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Excited State 18: Singlet-A 5.4526 eV 227.39 nm f=0.1578 64 -> 85 0.01279 65 -> 91 0.01078 67 -> 83 0.02225 67 -> 89 0.01502 69 ->124 0.01114 74 -> 84 -0.03374 74 -> 85 0.03938 75 -> 91 -0.01006 75 ->123 -0.01008 76 -> 87 0.01869 77 -> 84 0.45726 77 -> 85 -0.02524 77 -> 90 -0.03752 78 -> 83 -0.14776 78 -> 86 0.06666 78 -> 89 -0.02630 79 -> 83 0.08106 79 -> 86 0.13894 79 -> 89 0.04175 79 ->107 -0.01030 82 -> 84 0.06973 82 -> 85 0.46893 82 -> 87 0.01138 82 -> 88 -0.06997 77 <- 84 -0.02629 78 <- 83 0.01919 78 <- 86 0.01424 79 <- 83 -0.01207 79 <- 86 0.01794 79 <- 89 0.01169 82 <- 84 -0.01453 82 <- 85 -0.02388 ¸÷λ³æÓÑ£¬·¢ÏÖÒ»¸ö·Ö×ӵ路¢Ì¬¾ßÓÐÉÏÊöÌØÕ÷¡£¼ÆËãϸ½ÚΪ£º #p b3lyp/6-31g* td(nstates=50,direct,singlets) iop(6/7=3,9/40=2) GFInput test ÎÒÏëÇë½ÌµÄÊÇ£º1£©×îµ×ϼ¸ÐеıÈÈç 77 <- 84 -0.02629 £¬ ÕâÒâζ×Åʲô£¿ÊÇ·ñÒâζ×ÅTDDFTµÄ½á¹ûÊÇ·ñ¿É¿¿ÁË£¿ÆäÖÐ82ΪHOMO,83ΪLUMO¡£ 2£©¶ÔÓÚÕâÖÖûÓÐÖ÷¼¤·¢µÄԾǨ£¬ÈçºÎÈ·¶¨¼¤·¢Ì¬µÄÌØÕ÷£¿ [ Last edited by lihb734 on 2010-5-24 at 16:33 ] |
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