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lengyuye10

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[ÇóÖú] ÇóÖú´ó¼Ò£¬Ëã·Ö×Ó¹ìµÀʱΪʲôûÓÐÏÔʾCuµÄ²¿·Ö¹ìµÀÈç3p¹ìµÀ£¿ ÒÑÓÐ1È˲ÎÓë

±¾ÈËÔÚ×ÔѧGAUSSIANÖУ¬ÓÃB3LYP/lanl2dz »ù×éËãÁËÒ»¸öCu(II)ÅäºÏÎïÑôÀë×ӵĵ¥µãÄÜ£¬µ«ÊÇÊä³öµÄ·Ö×Ó¹ìµÀÖÐÔõô²»¼ûCuµÄ²¿·Ö¹ìµÀÈç3p¹ìµÀ£¿»¹ÊÇÎÒµÄÀí½âÓÐÎóÄØ£¿ÇóÖ¸µã¡£ÒÔÏÂÊDz¿·ÖÊä³öÎļþ
Molecular Orbital Coefficients
                         267       268       269       270       271
                        (A)--O    (A)--O    (A)--O    (A)--O    (A)--O
     EIGENVALUES --    -0.38966  -0.38653  -0.37279  -0.34463  -0.32027
   1 1   Cu 1S         -0.00099  -0.00019   0.00032   0.00016   0.00030
   2        2S          0.00046   0.00014   0.01353   0.00022   0.01767
   3        3S          0.00743   0.00197  -0.06087   0.00159  -0.01062
   4        4PX        -0.00288  -0.00050  -0.00485  -0.00018   0.00957
   5        4PY        -0.00157  -0.00010   0.00172   0.00036   0.00213
   6        4PZ         0.00269   0.00030  -0.00209  -0.00006  -0.00182
   7        5PX         0.00328   0.00240  -0.02294   0.00556  -0.03089
   8        5PY        -0.00694  -0.00011   0.01048  -0.00819   0.00241
   9        5PZ        -0.00009   0.00056  -0.02571  -0.00227   0.00815
  10        6PX        -0.00609  -0.00526   0.02370  -0.00614   0.01566
  11        6PY         0.00169  -0.00069  -0.01091   0.01877   0.00551
  12        6PZ         0.01349   0.00167   0.02271   0.00905  -0.01530
  13        7D 0        0.07646   0.00954  -0.01526  -0.00042   0.12351
  14        7D+1       -0.00046   0.00177   0.22244  -0.01016  -0.19478
  15        7D-1       -0.03663  -0.00254  -0.07858   0.00028  -0.27255
  16        7D+2       -0.01177  -0.00250   0.05111  -0.00060   0.27694
  17        7D-2        0.00731  -0.00144  -0.13945   0.00624  -0.04425
  18        8D 0        0.02393   0.00282  -0.00645   0.00015   0.03460
  19        8D+1       -0.00186   0.00018   0.06219  -0.00280  -0.05630
  20        8D-1       -0.01077  -0.00068  -0.02039  -0.00025  -0.07815
  21        8D+2       -0.00270  -0.00077   0.01557   0.00031   0.08137
  22        8D-2        0.00068  -0.00038  -0.03703   0.00138  -0.01363
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