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Originally posted by liuyusuc at 2010-12-31 22:51:06:
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liuyusuc(½ð±Ò+2):¶àлÄúµÄ°ï棡£¡£¡ 2011-01-01 18:01:59
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Originally posted by liuyusuc at 2010-12-26 18:31:20:
Çë´ó¼Ò°ï°ï棬MorokumaÄÜÁ¿·Ö½âÊÇÈçºÎ¼ÆË㻯ѧ¼üµÄÀë×ÓÐԵģ¬ÊÇ·ñÓÐÏà¹ØµÄÎÄÏ×£¬ÄÜ·ñ·ÖÏíÒ»ÏÂÁË£¬Ð»Ð»ÄúµÄ°ïÖú£¡

×î³õµÄMorokumaÄÜÁ¿·Ö½â·½·¨Ö»ÄÜÓÃÓڱտDzãHFÀíÂÛ¡£µ«ADF³ÌÐòÒѾ­°ÑËüÍÆ¹ãµ½±Õ¿Ç²ã/¿ª¿Ç²ãµÄDFTÀíÂÛ¼¶±ð¡£Èç¹ûÄãÊÖÍ·ÓÐADF³ÌÐò£¬¿ÉÒԲο¼ÕâÆªÎÄÕ£º

Structure and Bonding, Vol 106, Optical Spectra and Chemical Bonding in Inorganic Compounds, p.187-p.189

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http://www.filesonic.com/file/54 ... ganic_Compounds.pdf

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