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zdhlover(½ð±Ò+2,VIP+0):лл£¬¹ÄÀøÐ³棬»¶Ó­³£À´ 4-25 01:18
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dongdong3881

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Originally posted by bei10 at 2009-4-24 12:12:
ÔÚMulliken analysisÑ¡ÏîÀïÃæÑ¡ÔñOrbital & charge¾ÍÐÐÁË
½á¹û»áÏÔʾÔÚoutmolÎļþÖÐCondensed population analysisÀïÃæ

ÎÒ¾ÍÊÇÑ¡µÄOrbital & charge£¬ÓõÄÊÇMS4.4,Êä³öÎļþÀïÕÒ²»µ½Condensed population analysis.
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aaq2800

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zdhlover(½ð±Ò+1,VIP+0):лл 4-25 01:18
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dongdong3881

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Originally posted by aaq2800 at 2009-4-24 14:16:
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dongdong3881

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Originally posted by aaq2800 at 2009-4-24 14:16:
¿ÉÒԵģ¬Ö»²»¹ýËüÉÏÃæÃ»Óиø±ê1s, 2s,2pµÄ·ûºÅ°ÕÁË£¬ÊÇÓÃ10£¬20£¬21µÈÀ´´ú±í1s, 2s,2pµÄ£¬¼ÆËãµÄʱºòҪѡpopulation analysis

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wshly2

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Mulliken populations:

                  up       down     charge     spin
     1 Zn       14.583    14.583     0.834     0.000
  1      4 s     0.263     0.263
  2      4 p     0.079     0.079
  3      4 p     0.112     0.112
  4      4 p     0.092     0.092
  5      4 d     0.003     0.003
  6      4 d     0.010     0.010
  7      4 d     0.006     0.006
  8      4 d     0.011     0.011
  9      4 d     0.007     0.007
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»¹ÓÐup  down µÄ×ܵÄ14.583Ã÷ÏÔ´óÓÚ¸÷¸ö¹ìµÀÖ®ºÍ£¬Ôõô»ØÊ£¿ÕâЩÊý¾ÝÔõô·ÖÎö£¬´ú±íʲôÒâË¼ÄØ£¿
10Â¥2009-05-24 00:16:54
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