Znn3bq.jpeg
ÉÇÍ·´óѧº£Ñó¿ÆÑ§½ÓÊܵ÷¼Á
²é¿´: 1357  |  »Ø¸´: 7

sunzhiguo

½ð³æ (ÕýʽдÊÖ)


[½»Á÷] HOMO-LUMO¸æËßÎÒÃÇʲô

ÇëÎÊ´óÏÀ£¬HOMO-LUMO ·Ö×Ó¹ìµÀͼÐÎÄÜ˵Ã÷ʲôÎÊÌâÄØ£¿¶àл´Í½Ì
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

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

linzhongaiguo

Í­³æ (ÕýʽдÊÖ)


¡ï ¡ï ¡ï
sunzhiguo(½ð±Ò+1):лл²ÎÓë
Сºì¶¹(½ð±Ò+2): лл 2011-10-08 20:17:20
ǰÏß·Ö×Ó¹ìµÀͼ˵Ã÷·Ö×ӵģºÑõ»¯»¹Ô­ÐÔ£»Ç×µçÇ׺ËÐÔ£»ÈÈÎȶ¨ÐÔ£»¹âÎȶ¨ÐÔµÈ
2Â¥2011-10-08 16:17:35
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï
sunzhiguo(½ð±Ò+1):лл²ÎÓë
¶þ¥˵µÄ...
3Â¥2011-10-08 18:42:10
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sunzhiguo

½ð³æ (ÕýʽдÊÖ)


ÒýÓûØÌû:
2Â¥: Originally posted by linzhongaiguo at 2011-10-08 16:17:35:
ǰÏß·Ö×Ó¹ìµÀͼ˵Ã÷·Ö×ӵģºÑõ»¯»¹Ô­ÐÔ£»Ç×µçÇ׺ËÐÔ£»ÈÈÎȶ¨ÐÔ£»¹âÎȶ¨ÐÔµÈ

ÄÇÇëÎÊÔõÑù¿´Á½ÖÖÎïÖʱÈÈçÏ©ÌþºÍ½ðÊôÀë×ÓµÄHOMO-LUMOÏ໥×÷ÓÃÇ¿Èõ£¿¿ÒÇëÖ¸µã
4Â¥2011-10-09 09:24:33
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sunhaitao

ľ³æ (СÓÐÃûÆø)


¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
4Â¥: Originally posted by sunzhiguo at 2011-10-09 09:24:33:
ÄÇÇëÎÊÔõÑù¿´Á½ÖÖÎïÖʱÈÈçÏ©ÌþºÍ½ðÊôÀë×ÓµÄHOMO-LUMOÏ໥×÷ÓÃÇ¿Èõ£¿¿ÒÇëÖ¸µã

Ī·ÇÄãÑо¿µÄÊÇ MLCT £¬½ðÊôµ½ÅäÌåµçºÉ×ªÒÆ
5Â¥2011-10-09 09:30:23
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

linzhongaiguo

Í­³æ (ÕýʽдÊÖ)


¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
Ï໥×÷ÓÃÇ¿Èõ¿ÉÒÔ¼ÆË㣺±È½Ï NBO ¶þ¼¶Î¢ÈÅÄÜ E2£¨ij£©µÄ¶àÉÙ¾ÅÖªµÀÀ²
6Â¥2011-10-09 10:07:09
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yongleli

ľ³æ (ÕýʽдÊÖ)


¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
4Â¥: Originally posted by sunzhiguo at 2011-10-09 09:24:33:
ÄÇÇëÎÊÔõÑù¿´Á½ÖÖÎïÖʱÈÈçÏ©ÌþºÍ½ðÊôÀë×ÓµÄHOMO-LUMOÏ໥×÷ÓÃÇ¿Èõ£¿¿ÒÇëÖ¸µã

Ï໥×÷ÓÃÇ¿ÈõÊÇͨ¹ý¼ÆËã½áºÏÄܱȽϵģ¬
ÄãÒ»¸öhomoºÍlumoÄÜ¿´³öÀ´É¶¡£¡£¡£¡£¡£¡£
DFT¼ÆËãÖÐÕâ¶«Î÷µÄ±¾Õ÷ÖµµÄ²î²»´ú±íÕæÊµÌåϵµÄ¼¤·¢ÄÜ¡£

¾Ù¸öÀý×Ó£º

Á½¸öÅäºÏÎïM:BºÍM:C£¬

M:B-->M+B
M:C-->M+C

¿É¼ÆËãÁ½¸ö·´Ó¦×ÔÓÉÄÜ£¬°ÑÁ½ÕßÏà¼õ£¬¾ÍÖªµÀB¸úM½áºÏµÄÇ¿»¹ÊÇC¸úM½áºÏµÄÇ¿ÁË¡£
7Â¥2011-10-09 11:07:07
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sunzhiguo

½ð³æ (ÕýʽдÊÖ)


¶àл´ó¼Ò
8Â¥2011-10-09 13:55:12
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ sunzhiguo µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 291Çóµ÷¼Á +6 ¹ØÒä±±. 2026-04-14 6/300 2026-04-15 13:32 by Llllss12
[¿¼ÑÐ] 296Çóµ÷¼Á +10 Íô£¡£¿£¡ 2026-04-09 11/550 2026-04-15 09:17 by fenglj492
[¿¼ÑÐ] 245Çóµ÷¼Á +6 ±ùÌÇéÙ?ÆûË® 2026-04-13 10/500 2026-04-14 10:49 by jyl0317
[¿¼ÑÐ] È˹¤ÖÇÄÜ320µ÷¼Á08¹¤À໹Óлú»áÂð +18 Õñ¡ªTZ 2026-04-10 19/950 2026-04-14 10:34 by screening
[¿¼ÑÐ] ÉúÎïѧµ÷¼Á£¬Ò»Ö¾Ô¸Î÷ÄÏ´óѧ348£¬TopÆÚ¿¯Ò»Çø¶þ×÷¡¢¶þÇøÈý×÷£¬ÈýµÈ½±Ñ§½ðÈý´Î +5 candyyyi 2026-04-09 5/250 2026-04-13 09:02 by ¿Éµ­²»¿ÉÍü
[¿¼ÑÐ] 322Çóµ÷¼Á£¬08¹¤¿Æ +4 ½ñÌìÊǸöСºÅ 2026-04-08 4/200 2026-04-13 00:20 by baobaoye
[¿¼ÑÐ] 295·ÖÇóµ÷¼Á +13 ?ÒªÉϰ¶? 2026-04-10 13/650 2026-04-12 15:37 by laoshidan
[¿¼ÑÐ] 326Çóµ÷¼Á +6 Shansyn 2026-04-10 6/300 2026-04-12 09:46 by hammer3
[¿¼ÑÐ] 280Çóµ÷¼Á +7 ÙâÙâÒ¹Ò¹ 2026-04-09 10/500 2026-04-12 00:33 by À¶ÔÆË¼Óê
[¿¼ÑÐ] µ÷¼Á +10 Ö»ÐðÀë±ð´Ç 2026-04-09 12/600 2026-04-11 20:57 by ÄæË®³Ë·ç
[¿¼ÑÐ] 359Çóµ÷¼Á +5 θ¾·ÂÎÀÛÁË 2026-04-11 5/250 2026-04-11 19:55 by lbsjt
[¿¼ÑÐ] 352 Çóµ÷¼Á +6 yzion 2026-04-11 8/400 2026-04-11 16:24 by Ã÷Ô´ËʱÓÐ
[¿¼ÑÐ] 297Çóµ÷¼Á +9 Kwgyz 2026-04-09 9/450 2026-04-11 10:09 by zhq0425
[¿¼ÑÐ] ¹ã¶«Ê¡ 085601 329·ÖÇóµ÷¼Á +14 Eddieddd 2026-04-10 14/700 2026-04-11 09:58 by bljnqdcc
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤µ÷¼Á +12 ·ñ¼«Ì©À´2026 2026-04-10 13/650 2026-04-11 00:28 by wangjihu
[¿¼ÑÐ] ¼ª´ó¼ÆËã»ú¼¼Êõ331·Ö£¬Ó¢ÓïÁù¼¶£¬Çóµ÷¼Á +3 ·å·å021116 2026-04-09 3/150 2026-04-10 20:01 by chemisry
[¿¼ÑÐ] ½­ËÕ´óѧ ¹¤¿Æµ÷¼Á ¼ñ© +3 Evan_Liu 2026-04-09 5/250 2026-04-10 10:22 by Evan_Liu
[¿¼ÑÐ] ¿¼Ñе÷¼Á-²ÄÁÏÀà-284 +28 Ïë»»ÊÖ»ú²»Ïë½âÊ 2026-04-08 28/1400 2026-04-09 20:08 by µ¹Êý321?
[¿¼ÑÐ] 0703»¯Ñ§Çóµ÷¼Á +21 ²»ÖªÃûµÄСئ 2026-04-08 21/1050 2026-04-09 18:55 by l_paradox
[¿¼ÑÐ] Ò»Ö¾Ô¸ÖпÆÔº105500רҵ×Ü·Ö315Çóµ÷¼Á +6 lallalh 2026-04-09 7/350 2026-04-09 17:51 by lallalh
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û