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ant6165

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# opt td=(singlets,root=1) b3lyp/6-31g(d)           
Charge =  0 Multiplicity = 1
µÃµ½×îºóÒ»ÂÖ½á¹û£º
Excited State   1:      Singlet-A      4.1456 eV  299.07 nm  f=0.4070  =0.000
      44 -> 45         0.68524
      44 -> 46         0.14894

# opt td=(triplets,root=1) b3lyp/6-31g(d)         
Charge =  0 Multiplicity = 1
µÃµ½×îºóÒ»ÂÖ½á¹û£º
Excited State   1:      Triplet-A      2.2971 eV  539.74 nm  f=0.0000  =2.000
      41 -> 48        -0.12521
      42 -> 46        -0.11502
      43 -> 47         0.10666
      44 -> 45         0.68910
      44 <- 45         0.11502

ÎÒËÑË÷ÁËÂÛ̳µÄÉϵĺܶàÌû×ÓÌÖÂÛ£¬µ«»¹²»ÊǺÜÇå³þ¡£
ÇëÎÊ4.1456 eV ºÍ2.2971 eVÊDz»ÊÇ·Ö±ð´ú±íS1-S0ºÍT1-S0£¿
ÈçºÎ²ÅÄܵõ½ÓëʵÑéÖµÎǺϵķ¢Éä·åֵĨ£¨ÒÑ֪ʵÑéÉÏ·¢Éä¹âÆ×ÊÇ428nm£©£¿
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[ Last edited by ant6165 on 2012-7-18 at 15:36 ]
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yanglina062

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¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
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18Â¥2012-11-29 14:17:41
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ant6165

ľ³æ (ÕýʽдÊÖ)


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5Â¥2012-07-14 20:41:17
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ant6165: ½ð±Ò+2, лл 2012-07-14 21:35:45
´ÓÕâ¸ö½á¹û¿´£¬ÀíÂÛÖµÊÇ299.07 nm
6Â¥2012-07-14 21:02:12
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ant6165

ľ³æ (ÕýʽдÊÖ)


ÒýÓûØÌû:
6Â¥: Originally posted by beefly at 2012-07-14 21:02:12
´ÓÕâ¸ö½á¹û¿´£¬ÀíÂÛÖµÊÇ299.07 nm

@beefly
ΪʲôÀíÂÛÖµºÍʵÑéÖµ²îÕâô´ó£¿ÓÐûÓз½·¨¸Ä½ø¼ÆËãÄØ£¿
4.1456 eV ºÍ2.2971 eVÓ¦¸ÃÊÇ·Ö±ð´ú±íS1-S0ºÍT1-S0°É
7Â¥2012-07-14 21:07:39
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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ant61653Â¥
2012-07-14 19:49   »Ø¸´  
ÒýÓûØÌû:
2Â¥: Originally posted by yxu1986 at 2012-07-14 11:52:06

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