²é¿´: 833  |  »Ø¸´: 3

dgcrcat

½ð³æ (СÓÐÃûÆø)


[½»Á÷] ¡¾ÇóÖú¡¿Ó«¹â·¢Éä¹âÆ×Êý¾Ý·ÖÎöµÄÒÉÎÊ

ÓÃgaussian¼ÆËãÓ«¹â·¢Éä¹âÆ×µÃ³öµÄÊý¾ÝµÄÒÉÎÊ£¿

Excitation energies and oscillator strengths:

Excited state symmetry could not be determined.
Excited State   1:  2.044-?Sym    1.9688 eV  629.75 nm  f=0.0000  =0.794
     27B -> 29B       -0.98805
     28B -> 31B       -0.13994
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) =  -381.516453647   
Copying the excited state density for this state as the 1-particle RhoCI density.

Excited state symmetry could not be determined.
Excited State   2:  2.043-?Sym    1.9189 eV  646.12 nm  f=0.0000  =0.794
     27B -> 31B        0.13679
     28B -> 29B        0.98870

Excited state symmetry could not be determined.
Excited State   3:  2.031-?Sym    2.6785 eV  462.89 nm  f=0.1834  =0.781
     26A -> 30A        0.15260
     29A -> 31A        0.29415
     26B -> 29B        0.94161
..........

Õâ¸ö½á¹ûÖеõ½µÄÓ«¹â·¢Éä¹âÆ×,ÊDz»ÊÇÓ¦¸ÃÊÇfÖµ²»Îª0µÄʱºò¶ÔÓ¦µÄ2.6785 eV ?
»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

djl2008d

ľ³æ (ÎÄ̳¾«Ó¢)


dgcrcat(½ð±Ò+1): лл~~ 2011-03-08 10:51:30
¶¥Æð£¬Í¬ÎÊ
2Â¥2011-03-08 10:33:02
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

dgcrcat

½ð³æ (СÓÐÃûÆø)


Ó«¹â¹âÆ×²é¿´Æ÷

http://zh.invitrogen.com/site/cn ... -SpectraViewer.html

ÍÆ¼öÕâ¸öÍøÖ·£¬ÓкܶàÎïÖʵÄÓ«¹â¹âÆ×£¨°üÀ¨¼¤·¢ºÍ·¢É䣩£¬ÓÒ±ßÓÐÈܼÁµÈ˵Ã÷¡£´ÓͼÖл¹¿ÉÒÔ¶Á³ö¶ÔÓ¦µÄ²¨³¤¡£
3Â¥2011-03-08 17:43:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
dgcrcat(½ð±Ò+2): лл£¡ 2011-03-08 19:27:47
Êǵ쬾ÍÊÇÕâ¸ö
4Â¥2011-03-08 18:07:54
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ dgcrcat µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 287Çóµ÷¼Á +8 ³¿»èÏßÓëÐǺ£ 2026-03-19 9/450 2026-03-22 17:01 by i_cooler
[¿¼ÑÐ] ÉúÎïѧ071000 329·ÖÇóµ÷¼Á +5 ÎÒ°®ÉúÎïÉúÎﰮΠ2026-03-17 5/250 2026-03-22 16:42 by tcx007
[¿¼ÑÐ] 305·ÖÇóµ÷¼Á£¨Ê³Æ·¹¤³Ì£© +4 Sxy112 2026-03-21 6/300 2026-03-22 15:26 by ÎÞи¿É»÷111
[¿¼ÑÐ] 260Çóµ÷¼Á +3 ÖìÜÆÁÕ 2026-03-20 4/200 2026-03-22 15:12 by ÖìÜÆÁÕ
[¿¼ÑÐ] 303Çóµ÷¼Á +5 °²ÒäÁé 2026-03-22 6/300 2026-03-22 12:46 by ËØÑÕÇã³Ç1988
[¿¼ÑÐ] 285Çóµ÷¼Á +6 ytter 2026-03-22 6/300 2026-03-22 12:09 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] 311Çóµ÷¼Á +3 Ó¸ҵÄСÎâ 2026-03-20 3/150 2026-03-21 17:40 by ColorlessPI
[¿¼ÑÐ] Ò»Ö¾Ô¸ÖØÇì´óѧ085700×ÊÔ´Óë»·¾³×Ü·Ö308Çóµ÷¼Á +7 īīĮ 2026-03-20 7/350 2026-03-21 16:36 by barlinike
[¿¼ÑÐ] 0805²ÄÁÏ320Çóµ÷¼Á +3 ÉÎïÓï 2026-03-20 3/150 2026-03-21 15:46 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 085601µ÷¼Á 358·Ö +3 zzzzggh 2026-03-20 4/200 2026-03-21 10:21 by luoyongfeng
[¿¼ÑÐ] 306Çóµ÷¼Á +4 chuanzhu´¨Öò 2026-03-18 4/200 2026-03-21 08:25 by laoshidan
[¿¼ÑÐ] һ־Ըɽ´ó07»¯Ñ§ 332·Ö ËÄÁù¼¶Òѹý ±¾¿ÆÉ½¶«Ë«·Ç Çóµ÷¼Á£¡ +3 ²»ÏëÀíÄã 2026-03-16 3/150 2026-03-21 03:59 by JourneyLucky
[¿¼ÑÐ] 307Çóµ÷¼Á +3 wyyyqx 2026-03-17 3/150 2026-03-21 03:20 by JourneyLucky
[¿¼ÑÐ] 332Çóµ÷¼Á +4 ydfyh 2026-03-17 4/200 2026-03-21 02:20 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÄÏʦ´ó 070300£¨»¯Ñ§£©304·ÖÇóµ÷¼Á +3 0703ÎäÜ·»ÛÑ©304 2026-03-18 3/150 2026-03-21 00:48 by JourneyLucky
[¿¼ÑÐ] Çóµ÷¼Á£¬Ò»Ö¾Ô¸:ÄϾ©º½¿Õº½Ìì´óѧ´óѧ £¬080500²ÄÁÏ¿ÆÑ§Ó빤³Ìѧ˶£¬×Ü·Ö289·Ö +4 @taotao 2026-03-19 4/200 2026-03-20 22:14 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷ÄϽ»Í¨ ר˶ ²ÄÁÏ355 ±¾¿ÆË«·Ç Çóµ÷¼Á +5 Î÷ÄϽ»Í¨×¨²Ä355 2026-03-19 5/250 2026-03-20 21:10 by JourneyLucky
[¿¼ÑÐ] 286Çóµ÷¼Á +6 lemonzzn 2026-03-16 10/500 2026-03-19 14:31 by lemonzzn
[¿¼ÑÐ] ÓÐûÓеÀÌú/ÍÁľµÄÏëµ÷¼ÁÄÏÁÖ£¬¸ø×Ô¼ºÕÐʦµÜÖС« +3 TqlXswl 2026-03-16 7/350 2026-03-17 15:23 by TqlXswl
[¿¼ÑÐ] [µ¼Ê¦ÍƼö]Î÷ÄϿƼ¼´óѧ¹ú·À/²ÄÁϵ¼Ê¦ÍƼö +3 ¼â½ÇСºÉ 2026-03-16 6/300 2026-03-16 23:21 by ¼â½ÇСºÉ
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û