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[½»Á÷] ¡¾ÇóÖú¡¿ÈçºÎ·ÖÎödipole

ÎÒÓÃDMol¼ÆËãÐÔÖʵÄʱºò£¬population analysis Óò¼¾ÓÀï·ÖÎöµçºÉ¡£È»ºóÒ²¼ÆËãÁËHirshfeld µÄdipole.ÎÒÌù³öÀ´outmolÎļþÖеĽá¹û¡£ÎÒ¿´½á¹ûÖиø³öµÄÊǵ¥¸öÔ­×ÓµÄdipoleµÄx,y,zÖµ¡£µ¥¸öÔ­×ӵĿ¼«¾ØÊÇÕâÈý¸öÖµµÄʸÁ¿ºÍÁË¡£ÄÇÕû¸ö·Ö×ӵĿ¼«¾ØÈç¹û¼ÆËãÄØ¡£²»ÖªµÀÈçºÎ·ÖÎöż¼«¾ØµÄ´óÐ¡ÄØ¡£¾ÍÖªµÀ¿ÉÒÔËãÕâ¸ö¾ÍÑ¡ÉÏÁË¡£»¹Çë¸ßÊÖÃÇÖ¸µãÒ»¶þ¡£
Charge partitioning by Hirshfeld method: (   0.00099)
  C     1 charge                          -0.0013
          dipoles x,y,z  [au]              0.0189    0.0039    0.0005
  C     2 charge                           0.0007
          dipoles x,y,z  [au]              0.0217    0.0062    0.0004
  C     3 charge                          -0.0014
          dipoles x,y,z  [au]              0.0130    0.0079   -0.0002
  H    89 charge                           0.0591
          dipoles x,y,z  [au]              0.0142    0.1561    0.0903
  C    90 charge                          -0.0571
          dipoles x,y,z  [au]              0.0024    0.0198    0.0251
  Cl   91 charge                           0.0012
          dipoles x,y,z  [au]             -0.0190    0.0139    0.0154
  Cl   92 charge                           0.0010
          dipoles x,y,z  [au]             -0.0186    0.0140   -0.0150

[ Last edited by fegg7502 on 2009-4-5 at 07:18 ]
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hongchen973

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