Znn3bq.jpeg
²é¿´: 1899  |  »Ø¸´: 10
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

nwwolfchj

½ð³æ (ÕýʽдÊÖ)

[ÇóÖú] ×ÏÍâʵÑéÓëTDDFTÎÊÌâ ÒÑÓÐ1È˲ÎÓë

×öÁËÒ»ÎïÖʵÄ×ÏÍâ(Óøߴ¿Ë®ÈܼÁ), ÓÃTDDFT (B3LYP/6-311++G(2df,2pd) )Ä£Ä⣬ͬʱ¿¼ÂÇÁËÈܼÁЧӦ£¬·¢ÏÖ×îÇ¿·å(219 nm)ºÜ·ûºÏ, µ«ÔÚºóÐøÁ½·å·å£¬ÊµÑéÉϵÄ295 nmÓëÀíÂÛÉϵÄÇ¿¶ÈÏà²î¹ý´ó, ʵÑéÉϵÄ278 nm(ÊÇÎÒ´ó¸Å¹À¼Æ£¬ÒòΪÕâÀïÊǸö"¼ç·å"ÀíÂÛÉÏȴΪ258 nm, Ö÷ÒªÊÇ278 ºÍ295 nm´¦ÊµÑéºÍÀíÂÛÉϵķåÇ¿¶ÈÓо޴ó²îÒ죬

ÉÏÊöÏÖÏóÈçºÎ½âÊÍ£¿
Èç¹ûÑùÆ·(С½á¾§Ìå)×ö¸ö»ý·ÖÇòµÄ¹ÌÌå×ÏÍ⣬½á¹û»áÓÐËù±ä»¯²»£¿×ÏÍâʵÑéÓëTDDFTÎÊÌâ
TD-DFT.jpg
»Ø¸´´ËÂ¥

» ±¾Ìû¸½¼þ×ÊÔ´Áбí

  • »¶Ó­¼à¶½ºÍ·´À¡£ºÐ¡Ä¾³æ½öÌṩ½»Á÷ƽ̨£¬²»¶Ô¸ÃÄÚÈݸºÔð¡£
    ±¾ÄÚÈÝÓÉÓû§×ÔÖ÷·¢²¼£¬Èç¹ûÆäÄÚÈÝÉæ¼°µ½ÖªÊ¶²úȨÎÊÌ⣬ÆäÔðÈÎÔÚÓÚÓû§±¾ÈË£¬Èç¶Ô°æÈ¨ÓÐÒìÒ飬ÇëÁªÏµÓÊÏ䣺xiaomuchong@tal.com
  • ¸½¼þ 1 : TD-DFT.jpg
  • 2014-03-13 08:48:45, 65.6 K

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

nwwolfchj

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
5Â¥: Originally posted by samsaratyz at 2014-03-13 20:37:46
»¹ÓУ¬ ²»ºÃÒâ˼¹þ£¬ ÎÊÒ»ÏÂÄãÕâ¸öTDDFTµÄͼÊÇÔõô×öµÄ£¿EXCEL? ORIGIN? »òÕß±ðµÄ£¿

Gabedit
6Â¥2014-03-13 20:52:34
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 11 ¸ö»Ø´ð

samsaratyz

ÖÁ×ðľ³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
gmy1990: ½ð±Ò+1 2014-03-13 16:32:51
nwwolfchj: ½ð±Ò+2, ¡ïÓаïÖú, ллÄã 2014-03-13 20:10:11
ËäÈ»ÎÒÌ«¶®È·¶¨£¬ µ«ÊÇTDDFTÊÜ·½·¨ºÍ»ù×éµÄÑ¡ÔñÓ°Ï죬Äã¿ÉÒÔ»»¸öDFT»òÕß»ù×éÀ´ÊÔÊÔ£¬±ÈÈçCAM-B3LYP, PW1PW91µÈµÈ¡£¡£¡£¡£
2Â¥2014-03-13 16:14:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

nwwolfchj

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by samsaratyz at 2014-03-13 16:14:00
ËäÈ»ÎÒÌ«¶®È·¶¨£¬ µ«ÊÇTDDFTÊÜ·½·¨ºÍ»ù×éµÄÑ¡ÔñÓ°Ï죬Äã¿ÉÒÔ»»¸öDFT»òÕß»ù×éÀ´ÊÔÊÔ£¬±ÈÈçCAM-B3LYP, PW1PW91µÈµÈ¡£¡£¡£¡£

лл£¬ÆäʵÎÒ¶¼³£Ê¶¹ý¼¸¸ö·ºº¯ÁË, µ«¶ÔÎÒÕâ¸öÌåϵ×ÜÌå²î±ðËÆºõ²»´ó£¬
3Â¥2014-03-13 20:10:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

samsaratyz

ÖÁ×ðľ³æ (СÓÐÃûÆø)

¡ï ¡ï
gmy1990: ½ð±Ò+2 2014-08-12 20:26:12
ÎÒÔø¾­×ö¹ýÒ»¸ö±È½Ï£¨±È½ÏСµÄÌåϵ£©£¬BP86¸ø³öµÄ×îµÍ£¬ÆäËû·½·¨Óвî±ðµ«ÊDz»´ó¡£¡£¡£ÆäʵDFTµÄ·½·¨×ÜÌå¶¼²î²»¶à£¬B3LYPËãÊǺÜÓдú±íÐÔÁË¡£Èç¹ûÄã»»»ù×éµÃµ½µÄ½á¹ûÒ²ÊDz¶à£¬ÎҾͲ»ÖªµÀÔõô°ìÀ²~~
4Â¥2014-03-13 20:36:29
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 295Çóµ÷¼Á +4 ?ÒªÉϰ¶? 2026-04-05 5/250 2026-04-10 23:05 by Ftglcn90
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÄÏÀí¹¤´óѧ331·Ö²ÄÁÏÇóµ÷¼Á +9 ÌìÏÂww 2026-04-09 9/450 2026-04-10 22:58 by Ftglcn90
[»ù½ðÉêÇë] ɽ¶«Ê¡»ù½ð2026 +3 jerry681 2026-04-08 4/200 2026-04-10 16:02 by jerry681
[¿¼ÑÐ] 282£¬Çóµ÷¼Á +10 jggshjkkm 2026-04-09 12/600 2026-04-10 14:53 by ÄæË®³Ë·ç
[¿¼ÑÐ] 085500Çóµ÷¼Á²ÄÁÏ +8 Ò×11122 2026-04-09 8/400 2026-04-09 23:15 by parmtree
[¿¼ÑÐ] 087100³õÊÔ311Çóµ÷¼Á +3 ÈÎÑÅÇÙ 2026-04-09 3/150 2026-04-09 22:42 by lbsjt
[¿¼ÑÐ] 316Çóµ÷¼Á +3 Ïë¶ÁÑо¿Éú( ?¡ß 2026-04-07 3/150 2026-04-09 17:31 by wp06
[˶²©¼ÒÔ°] ÐÂÒ»´úµç×ÓÐÅÏ¢294Çóµ÷¼Á ²»ÌôѧУ +5 Ytyt11 2026-04-09 6/300 2026-04-09 14:40 by Ytyt11
[¿¼ÑÐ] 0860004 Çóµ÷¼Á 309·Ö +6 Yin DY 2026-04-09 6/300 2026-04-09 10:19 by °¡Àî999
[¿¼ÑÐ] 328Çóµ÷¼Á +17 lftmya 2026-04-07 18/900 2026-04-09 08:05 by 5268321
[¿¼ÑÐ] 270Çóµ÷¼Á +3 031127 2026-04-06 4/200 2026-04-08 21:00 by ÄæË®³Ë·ç
[¿¼ÑÐ] 285Çóµ÷¼Á +12 AZMK 2026-04-05 18/900 2026-04-08 20:43 by ÄæË®³Ë·ç
[¿¼ÑÐ] Çóµ÷¼Á +9 ÔÂ@163.com 2026-04-07 11/550 2026-04-08 14:48 by qlm5820
[¿¼ÑÐ] 275 Çóµ÷¼Á +8 Lei812514 2026-04-07 8/400 2026-04-08 12:46 by chemisry
[¿¼ÑÐ] 326·Ö£¬Ò»Ö¾Ô¸»¦9£¬ÇóÉúÎïѧµ÷¼Á +4 Áõīī 2026-04-05 4/200 2026-04-08 06:22 by lijunpoly
[¿¼ÑÐ] Çóµ÷¼Á +15 ÐܶþÏëÉϰ¶ 2026-04-06 15/750 2026-04-08 04:53 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] ר˶085403£¬291·Ö£¬ÓÐÁ½Æª×¨Àû£¬Ò»¹úÒ»½± +3 ¹þ¼ªßä¹þ¼ªßä 2026-04-07 3/150 2026-04-07 18:21 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 324Çóµ÷¼Á +3 k¿ÉÀÖ 2026-04-05 4/200 2026-04-06 09:54 by À¶ÔÆË¼Óê
[¿¼ÑÐ] ¿¼Ñе÷¼Á +5 ÃÀÀöµÄyouth_ 2026-04-04 6/300 2026-04-06 06:57 by houyaoxu
[¿¼ÑÐ] ±¾¿Æ211£¬×¨Òµ085404£¬293·ÖÇëÇóµ÷¼Á +5 Á«²Ë¾ÍÊÇź°É 2026-04-04 5/250 2026-04-04 14:08 by ÕâÊÇÒ»¸öÎÞÁĵÄê
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û