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[½»Á÷] ¡¾ÇóÖú¡¿09°æmopac µÄmullien ÒÑÓÐ3È˲ÎÓë

MULLIKEN POPULATION ANALYSIS
0
               S  C  1   PX  C  1   PY  C  1   PZ  C  1    S  N  2   PX  N  2
------------------------------------------------------------------------------
  S  C    1   1.385354
PX  C    1   0.000000   0.753343
PY  C    1   0.000000   0.000000   0.939818
PZ  C    1   0.000000   0.000000   0.000000   0.888205
  S  N    2  -0.006880   0.059078   0.000000   0.000000   1.630621
PX  N    2   0.078039   0.159282   0.000000   0.000000   0.000000   1.026451
PY  N    2   0.000000   0.000000   0.004286   0.000000   0.000000   0.000000
PZ  N    2   0.000000   0.000000   0.000000   0.044293   0.000000   0.000000
  S  C    3  -0.002530  -0.003916  -0.002241   0.000000  -0.006400   0.012585
07°æmopac°Ñmullik×ö¹Ø¼ü´ÊÊä³öÐÎʽÈçÉÏËùʾ£¬µ½09°æ¾Í±ä³É
MULLIKEN POPULATION ANALYSIS



        MULLIKEN POPULATIONS AND CHARGES

      NO.  ATOM   POPULATION      CHARGE
        1    C     4.319152     -0.319152
        2    C     4.045013     -0.045013
        3    C     4.100519     -0.100519
        4    S     5.595904      0.404096
        5    C     3.789071      0.210929
        6    O     6.287949     -0.287949
        7    C     4.128882     -0.128882
        8    C     4.130700     -0.130700
        9    C     4.357769     -0.357769
       10    N     5.351570     -0.351570
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wangdan7674

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Originally posted by snoopyzhao at 2010-04-22 20:19:37:
07 °æµÄÕýÈ·Â𣿴ӹÅÀϵİ汾¿ªÊ¼£¬mulliken populations and charges  Ò»Ö±¾ÍÊÇ09°æµÄÄǸöÑù×Ó°¡¡­¡­

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3Â¥2010-04-22 20:32:54
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07 °æµÄÕýÈ·Â𣿴ӹÅÀϵİ汾¿ªÊ¼£¬mulliken populations and charges  Ò»Ö±¾ÍÊÇ09°æµÄÄǸöÑù×Ó°¡¡­¡­
2Â¥2010-04-22 20:19:37
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Originally posted by wangdan7674 at 2010-04-22 16:51:19:
MULLIKEN POPULATION ANALYSIS
0
               S  C  1   PX  C  1   PY  C  1   PZ  C  1    S  N  2   PX  N  2
------------------------------------------------------------------------------
  S  ...

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