Znn3bq.jpeg
ÉÇÍ·´óѧº£Ñó¿ÆÑ§½ÓÊܵ÷¼Á
²é¿´: 1423  |  »Ø¸´: 4
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

zky322003

Í­³æ (СÓÐÃûÆø)


[½»Á÷] ¡¾ÇóÖú¡¿¸ß˹09ÖÐTDDFT¼ÆËãÎüÊÕʱµÄ½á¹û·ÖÎö

ʹÓùؼü´Êb3lyp/6-31g  td(nstates=10)
µÃµ½£º
Excited State   1:      Singlet-A'     0.1065 eV 11641.01 nm  f=0.0085  =0.000
     366 -> 372        0.13276
     371 -> 372        1.87374
     371 <- 372       -1.74399
µ«À¶É«×ÖÌ岿·Ö¼ýÍ··½ÏòÃ÷ÏÔÓëÉÏÃæ²»Í¬¡£´ËÍâ-1.74399Ò²Ã÷ÏÔ´óÓÚ1°¡£¬ÕâÊÇÔõô»ØÊÂÄØ£¬Çë°ïæָ½Ìһϣ¡
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ykwang

½ð³æ (ÕýʽдÊÖ)


¡ï ¡ï ¡ï ¡ï ¡ï
zky322003(½ð±Ò+1):лл²ÎÓë
erylingjet(½ð±Ò+4):¸Ðл½»Á÷ 2010-12-07 22:53:32
zky322003(½ð±Ò+6):·Ç³£¸Ðл£¡ 2010-12-08 07:51:32
ÄãÖ»×¢Òâµ½ÁË-1.74399 µÄ¾ø¶ÔÖµ´óÓÚ1£¬ÎªÊ²Ã´²»Ìá 1.87374 ÄØ£¿Á½ÕßÖ®ºÍ²ÅÊÇ 371 -> 372 µÄ¹±Ï×£¬¾ßÌ弯Ëã·½·¨Îª£º2*(1.87374 -1.74399)^2 = 2* 0.12975^2 = 3.37%¡£Ô­Òò²Î¼û
http://www.muchong.com/bbs/viewthread.php?tid=2558585&fpage=0&view=&highlight=&page=3
ÖÐ23Â¥µÄ´ð¸´¡£
3Â¥2010-12-07 21:11:03
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 5 ¸ö»Ø´ð

abbott

½ð³æ (ÖøÃûдÊÖ)


¡ï
zky322003(½ð±Ò+1):лл²ÎÓë
Bug....
Maybe fixed in B01.
2Â¥2010-12-07 21:06:04
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¼òµ¥»Ø¸´
gongdaliao4Â¥
2010-12-07 21:27   »Ø¸´  
zky322003(½ð±Ò+1):лл²ÎÓë
zoujin1295Â¥
2010-12-07 21:28   »Ø¸´  
zky322003(½ð±Ò+1):лл²ÎÓë
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 302·ÖÇóµ÷¼Á +10 ·²ÓïÆíÔ¸ 2026-04-08 11/550 2026-04-14 16:50 by jiangguiquan11
[¿¼ÑÐ] 297¹¤¿Æµ÷¼Á? +13 ºÓÄÏũҵ´óѧ-ÄÜ 2026-04-13 13/650 2026-04-14 16:46 by Art1977
[¿¼ÑÐ] 335Çóµ÷¼Á +19 ÏëÉϰ¶Ñ½£¡£¡ 2026-04-12 21/1050 2026-04-14 16:23 by Art1977
[¿¼ÑÐ] 297£¬¹¤¿Æµ÷¼Á?ºÓÄÏũҵ´óѧ±¾¿Æ +9 ºÓÄÏũҵ´óѧ-ÄÜ 2026-04-14 9/450 2026-04-14 16:03 by Art1977
[¿¼ÑÐ] 293Çóµ÷¼Á +16 ÎÒ°®¸ßÊý¸ßÊý°®Î 2026-04-12 18/900 2026-04-13 21:47 by ѧԱJpLReM
[»ù½ðÉêÇë] 2026 WRÇà°Î +3 ¶¬ÈÕÑô¹âCAS 2026-04-09 6/300 2026-04-13 18:40 by liuchb715
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷½»»úеר˶Çóµ÷¼Á +9 ÇóÉϰ¶µÄСÍõ 2026-04-10 9/450 2026-04-13 16:08 by jiangguiquan11
[¿¼ÑÐ] 290Çóµ÷¼Á +18 ¿Â»´È» 2026-04-12 20/1000 2026-04-13 12:56 by cyh¡ª315
[ÕÒ¹¤×÷] ɽ¶«¸ßУ½Ìʦ¿¼ºË³¬¼¶ÎÞµ×Ïߣ¬Ô±¹¤¹ý²»ÏÂÈ¥À² +4 qut2026 2026-04-09 9/450 2026-04-12 00:54 by qut2026
[¿¼ÑÐ] Ò»Ö¾Ô¸Ö£ÖÝ´óѧ 22408 305·ÖÇóµ÷¼Á +5 °²Ð¡Âúzzz 2026-04-08 5/250 2026-04-12 00:41 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 086003µ÷¼ÁÇóÖú +21 ËÕß®Íò 2026-04-09 22/1100 2026-04-11 20:25 by dongdian1
[¿¼ÑÐ] µ÷¼ÁÇóÖú +6 ¹ûÈ»ÓÐÎÒ 2026-04-11 7/350 2026-04-11 16:22 by Ã÷Ô´ËʱÓÐ
[¿¼ÑÐ] 296Çóµ÷¼Á +6 Íô£¡£¿£¡ 2026-04-09 6/300 2026-04-11 11:25 by zhq0425
[¿¼ÑÐ] 289 ·Ö105500ҩѧר˶Çóµ÷¼Á(ÕÒBÇøÑ§Ð£) +6 °×ÔÆ123456789 2026-04-09 8/400 2026-04-10 21:13 by zhouxiaoyu
[¿¼ÑÐ] 22408 366·Ö£¬±¾¿Æ211£¬Ò»Ö¾Ô¸Î÷¹¤´ó +4 Rubt 2026-04-09 4/200 2026-04-10 19:51 by chemisry
[¿¼ÑÐ] Çóµ÷¼Á +11 ôæôæÒ»ÊéÉú 2026-04-09 13/650 2026-04-10 10:27 by liuhuiying09
[¿¼ÑÐ] ±¾¿ÆÎ÷¹¤´ó 0856 324Çóµ÷¼Á +10 wysyjs25 2026-04-09 11/550 2026-04-10 08:37 by 5268321
[¿¼ÑÐ] 337Çóµ÷¼Á +4 Gky09300550£¬ 2026-04-09 4/200 2026-04-09 17:18 by ÅÁ¶ûÂíÀ­ÌØ
[¿¼ÑÐ] 083200 ³õÊÔ305·Ö Çóµ÷¼Á Ôݲ»¿¼ÂÇ¿çרҵ +15 Claireyyyy 2026-04-09 15/750 2026-04-09 16:11 by zhuimr
[¿¼ÑÐ] 086004 Çóµ÷¼Á 309 +7 Yin DY 2026-04-08 7/350 2026-04-09 13:59 by Delta2012
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û