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ÎÒËãÈý¸öÔ× ÎÊÎÊ´ó¼ÒÈý¸öÔ×ӵķÖ×Ó̬¸ÃÔõôȷ¶¨°¡£¿£¿ лл´ó¼Ò Alpha Orbitals: Occupied (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') Virtual (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') [ Last edited by lei0736 on 2008-5-4 at 20:35 ] |
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- Ìû×Ó: 1481
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- ×¢²á: 2007-03-11
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lei0736(½ð±Ò+2,VIP+0):лл
lei0736(½ð±Ò+2,VIP+0):лл
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²¼¾Ó·ÖÎöºóÃæ¾ÍÓУ¬ÀýÈç Population analysis using the SCF density. rbital symmetries: Occupied (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A1G) (A2U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (A2U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A2U) (T2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EU) (EU) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) ...... The electronic state is 1-A1G. |
2Â¥2008-05-04 20:03:18
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ÎÒÏëÎÊÎÊ´ó¼Ò Á½¸öÔ×ӵķÖ×Ó̬¿ÉÒÔд³É2§±»òÕß1¦²+µÈµÈ ÎÒÏëÎÊÎÊÈý¸öÔ×ӵķÖ×Ó̬¸ÃÔõôд°¡£¿ Á½¸öÔ×ӵķÖ×Ó̬ ±ÈÈçThe electronic state is 4-SG 4´ú±í¶àÖØ¶È SG´ú±í¦² ÄÇôÈý¸öÔ×ӵķÖ×Ó̬ ±ÈÈçThe electronic state is 2-A'»òÕßÊÇ6-A" 2ºÍ6´ú±í¶àÖØ¶È£¬ÄÇôÕâ¸öA'ºÍA" ´ú±íʲô°¡£¿£¿ ¾ÍÏóË«Ô×ӵķÖ×Ó̬SG´ú±í¦²ÕâÑù£¡ лл´ó¼Ò£¡£¡ |
3Â¥2008-05-12 15:31:59














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