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What is the relationship between the DFT calculations and the ligand field theory? Why did you use the ligand field theory in analysis of results given by the DFT calculations? Ö÷ÒªÊǽñÌìÎÒµ¼Ê¦Ã»ÁªÏµµ½£¬ÎÒÒ»¸öССµÄ±¾¿ÆÉú£¬ÕâÎÊÌâ¶ÔÎÒÓÐÄѶȣ¬Ï£Íû´ó¼Ò¸øµãÒâ¼û ½±ÉÍÌùÔÚÕâÀÇë´ó¼Ò°ï°ïæ°¡£¬Ö»ÏÞ½ñÌì http://muchong.com/bbs/viewthread.php?tid=1154969 |
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