Znn3bq.jpeg
²é¿´: 1893  |  »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

jiewei

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

С²Å

¡ï ¡ï ¡ï
gmy1990: ½ð±Ò+3 2014-08-12 20:26:49
·åÇ¿µÄÎÊÌâÒ»Ö±ÊÇÃܶȷºº¯µÄÈíÀß¡£¼ÇµÃÔø¾­¿´Ë§Ö¾¸ÕÀÏʦ³öµÄÒ»±¾Êé¡£ ÄDZ¾ÊéÀïÃæÌá¸ßÒ»¸ö»¯ºÏÎï´óÖÂÒ²ÊÇÓÐ3-4¸ö·å£¬Ç°ÃæÁ½¸öµÄÕñ×ÓÇ¿¶È±ÈÀýºÍʵÑéÎǺϺܺ᣺óÃæÁ½¸ö·åλÖÃÎǺۺܺõ«ÊÇ·åÇ¿¾ßÓÐÃ÷ÏÔ²îÒì¡£¸ø³öµÄ½âÊÍÊÇÕâÑùµÄ£ºÃܶȷºº¯ÔÚ¼ÆËãгÕñ×ÓÇ¿¶ÈµÄʱºò»á´æÔÚÈíÀߣ¬Ò»°ãÇé¿öÏÂÕñ×ÓÇ¿¶ÈºÍʵÑéÎüÊÕµÄÇ÷ÊÆÊÇÒ»ÑùµÄ£¨¾ÍÊÇʵÑéÎüÊÕÇ¿£¬Õñ×ÓÇ¿¶È´ó£©¡£
²»¹»¶ÔÓÚÂ¥Ö÷ºóÃæÁ½¸ö·åµÄÇ¿¶ÈÎÒÒ²²»Ã÷¾õÀ÷...
ÎÒÏë×ö¸ö¿ÆÑ§¼Ò£¬¿ÉÎÒÓÖϲ»¶Ð´Ê«£»ÎÒÏë×öÒ»¸öÊ«ÈË£¬¿ÉÎÒÈ´¶ÁµÄÀí¹¤¿Æ..
9Â¥2014-03-14 14:41:21
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] µ÷¼Á +12 ¾í¾í¾íÐIJË_ 2026-04-09 13/650 2026-04-10 22:36 by Ftglcn90
[¿¼ÑÐ] 303Çóµ÷¼Á +7 SereinQ 2026-04-10 8/400 2026-04-10 21:08 by gong120082
[¿¼ÑÐ] 309Çóµ÷¼Á +14 wdhw 2026-04-10 15/750 2026-04-10 21:06 by zhouxiaoyu
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£©×ö¹ý·Ö×ÓʵÑé +8 ÏàÐűػá¹ââÍòÕ 2026-04-07 9/450 2026-04-10 21:03 by zhouxiaoyu
[¿¼ÑÐ] Çóµ÷¼Á +16 MAXâê㯠2026-04-09 18/900 2026-04-10 20:24 by С¹íม«¡«
[¿¼ÑÐ] 22408 352·ÖÇóµ÷¼Á0854Àà +3 ŬÁ¦µÄÏÄÄ© 2026-04-09 3/150 2026-04-10 10:12 by 314126402
[¿¼ÑÐ] 347²ÄÁÏר˶Çóµ÷¼Á +19 zj8215216 2026-04-06 19/950 2026-04-10 09:36 by 690616278
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤×¨Ë¶329 Çóµ÷¼Á +24 ¶îcc 2026-04-06 25/1250 2026-04-09 16:01 by wp06
[¿¼ÑÐ] 085501»úеӢ¶þ77×Ü·Ö294Çóµ÷¼Á£¬½ÓÊÜ¿çרҵѧϰ +6 ÊØ·¨¹«ÃñØÁ¼Í 2026-04-08 6/300 2026-04-09 15:55 by wp06
[¿¼ÑÐ] 1U¶Ü¼ÇµÃ¼ÇµÃ¾Í +9 sanjin020722 2026-04-08 10/500 2026-04-09 14:11 by Ê«Óë×ÔÓÉ
[¿¼ÑÐ] »úеר˶273ÇëÇóµ÷¼Á +6 ¸ýÉêÈÉÉê 2026-04-07 6/300 2026-04-08 22:41 by bljnqdcc
[¿¼ÑÐ] 285Çóµ÷¼Á +20 ŶßϺôo 2026-04-04 20/1000 2026-04-08 22:23 by yutian743
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤×¨Ë¶306·ÖÕÒºÏÊʵ÷¼Á +27 ²×º£ÇáÖÛe 2026-04-06 28/1400 2026-04-08 22:06 by wdyheheeh
[¿¼ÑÐ] »úе¹¤³Ì313·ÖÕÒ¹¤¿Æµ÷¼Á +3 ˫һÁ÷±¾¿Æ»úе 2026-04-08 3/150 2026-04-08 20:41 by ÍÁľ˶ʿÕÐÉú
[¿¼ÑÐ] 0854µç×ÓÐÅÏ¢319Çóµ÷¼Á£¨½ÓÊÜ¿çרҵµ÷¼Á£© +5 ÐÇÐDz»Õ£ÑÛà¶ 2026-04-05 6/300 2026-04-07 22:16 by hemengdong
[¿¼ÑÐ] 333Çóµ÷¼Á +6 ºÏ³ËÑîϰϦ 2026-04-06 6/300 2026-04-07 09:44 by Öí»á·É
[¿¼ÑÐ] ר˶304ÕÒµ÷¼Á£¬Ò»Ïß³ÇÊÐ×îºÃ +3 ÀîlslÀî 2026-04-05 3/150 2026-04-06 12:16 by ffffjjjj
[¿¼ÑÐ] Çóµ÷¼Áµ½0856²ÄÁϹ¤³Ì +3 ³Ì9915 2026-04-05 3/150 2026-04-05 18:15 by À¶ÔÆË¼Óê
[¿¼ÑÐ] ¿¼Ñе÷¼Á +11 СsunÒªºÃÔË 2026-04-04 11/550 2026-04-05 08:02 by qlm5820
[¿¼ÑÐ] 313Çóµ÷¼Á +3 º£ÈÕº£ÈÕ 2026-04-04 3/150 2026-04-05 07:48 by 544594351
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û