±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 2434  |  »Ø¸´: 15
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

yaochuang

Ìú³æ (СÓÐÃûÆø)


[½»Á÷] ¼ÆËãµÄHOMOºÍLUMOͼÓëÎÄÏײ»Í¬

²ÉÓÃÎÄÏ×ÖÐÏàͬµÄ·½·¨ºÍ»ù×鼯Ëã³öÀ´µÄHOMOºÍLUMOͼÓëÎÄÏײ»Í¬ÕâÊÇÔõô»ØÊ°¡£¿

Çë½Ì¸÷λ´óÏÀÁË£¡

ʹÓõķ½·¨ºÍ»ù×éÊÇ£ºb3lyp/gen  C H O N S FÓõĻù×é6-31G IrÓÃlanl2dz
¼ÆËãµÄHOMOºÍLUMOͼÓëÎÄÏײ»Í¬
ÎÄÏ×½á¹û.png


¼ÆËãµÄHOMOºÍLUMOͼÓëÎÄÏײ»Í¬-1
¼ÆËã½á¹û.png
»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

zhouwohua

Òø³æ (СÓÐÃûÆø)


¡ï
yaochuang(½ð±Ò+1): лл²ÎÓë
¶àÖØ¶ÈÊÇ·ñÒ»Ñù£¿¶àÖØ¶È±äÁË£¬HOMO£¬LUMO¿Ï¶¨»á±äµÄ°¡
6Â¥2014-01-06 13:02:52
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 16 ¸ö»Ø´ð

ÉÜÃô¿¤Ö÷

ľ³æ (ÖøÃûдÊÖ)


¡ï ¡ï ¡ï
yaochuang(½ð±Ò+1): лл²ÎÓë
zhou2009: ½ð±Ò+2 2014-01-06 11:32:22
Ã²ËÆ ¹¹ÐÍÉÏÓкܴó²î±ð°¡¡£
Óõķ½·¨¸úÎÄÏײ»Ò»Ñù°É¡£
2Â¥2014-01-06 11:00:46
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yaochuang

Ìú³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
2Â¥: Originally posted by ÉÜÃô¿¤Ö÷ at 2014-01-06 11:00:46
Ã²ËÆ ¹¹ÐÍÉÏÓкܴó²î±ð°¡¡£
Óõķ½·¨¸úÎÄÏײ»Ò»Ñù°É¡£

¶÷ ÎÒÒ²¾õµÃ£¬ÎÄÏ×ÖеĺÃÏñÊǶԳƵġ£µ«ÎÒ¼ÆËãµÄÊDz»¶Ô³ÆµÄ¡£¿É²»¿ÉÒÔÔÚ¼ÆËãµÄʱºòÌí¼Ó¶Ô³ÆÐÔÏÞÖÆÄØ£¿
3Â¥2014-01-06 11:06:47
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÉÜÃô¿¤Ö÷

ľ³æ (ÖøÃûдÊÖ)


ÒýÓûØÌû:
3Â¥: Originally posted by yaochuang at 2014-01-06 11:06:47
¶÷ ÎÒÒ²¾õµÃ£¬ÎÄÏ×ÖеĺÃÏñÊǶԳƵġ£µ«ÎÒ¼ÆËãµÄÊDz»¶Ô³ÆµÄ¡£¿É²»¿ÉÒÔÔÚ¼ÆËãµÄʱºòÌí¼Ó¶Ô³ÆÐÔÏÞÖÆÄØ£¿...

¿ÉÒ԰ѳõʼ¹¹ÐÍ»­³ÉºÏÊʵĶԳÆÐÔµÄ

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

4Â¥2014-01-06 11:13:27
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 0856£¬²ÄÁÏÓ뻯¹¤321·ÖÇóµ÷¼Á +8 ´ó²öС×Ó 2026-03-27 9/450 2026-03-28 03:55 by fmesaito
[¿¼ÑÐ] 272Çóµ÷¼Á +7 ½Å»¬µÄÊØ·¨¹«Ãñ 2026-03-27 7/350 2026-03-27 17:23 by laoshidan
[¿¼ÑÐ] ¸´ÊÔµ÷¼Á£¬Ò»Ö¾Ô¸ÄÏÅ©083200ʳƷ¿ÆÑ§Ó빤³Ì +5 XQTJZ 2026-03-26 5/250 2026-03-27 14:49 by ¿ñìÅÂóµ±µ±
[¿¼ÑÐ] »¯Ñ§308·ÖÇóµ÷¼Á +8 ÄãºÃÃ÷ÌìÄãºÃ 2026-03-23 9/450 2026-03-27 14:01 by Ñî¹âÓÚÇàÔÆ
[¿¼ÑÐ] 305Çóµ÷¼Á +5 ÍÛ¬¿¨¿â 2026-03-26 5/250 2026-03-27 14:01 by laoshidan
[¿¼ÑÐ] 315µ÷¼Á +4 0860Çóµ÷¼Á 2026-03-26 5/250 2026-03-27 11:23 by wangjy2002
[¿¼ÑÐ] ²ÄÁÏÇóµ÷¼Á +8 @taotao 2026-03-21 8/400 2026-03-27 11:21 by wangjy2002
[¿¼ÑÐ] 314Çóµ÷¼Á +3 ÏªÔÆçæ 2026-03-26 3/150 2026-03-27 11:20 by sanrepian
[¿¼ÑÐ] 325Çóµ÷¼Á +5 Àî¼Îͼ¡¤S¡¤Â· 2026-03-23 5/250 2026-03-27 00:42 by wxiongid
[¿¼ÑÐ] Ò»Ö¾Ô¸Ö£ÖÝ´óѧ£¬080500ѧ˶£¬×Ü·Ö317·ÖÇóµ÷¼Á +4 ¾Ù¸öÀõ×Óoi 2026-03-24 5/250 2026-03-26 23:15 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] 352Çóµ÷¼Á +4 ´óÃ×·¹£¡ 2026-03-22 4/200 2026-03-26 16:40 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] 291 Çóµ÷¼Á +7 »¯¹¤2026½ì±ÏÒµÉ 2026-03-21 8/400 2026-03-26 11:25 by AlenQIN.
[¿¼ÑÐ] Ò»Ö¾Ô¸¼ªÁÖ´óѧ²ÄÁÏÓ뻯¹¤303·ÖÇóµ÷¼Á +4 Ϊѧ666 2026-03-24 4/200 2026-03-25 11:27 by BruceLiu320
[¿¼ÑÐ] 086003ʳƷ¹¤³ÌÇóµ÷¼Á +6 íµíµ111 2026-03-24 6/300 2026-03-25 10:29 by 3Strings
[¿¼ÑÐ] 0703»¯Ñ§Çóµ÷¼Á +6 ÄÌÓͲÝÝ®. 2026-03-22 7/350 2026-03-25 10:00 by shangxh
[¿¼ÑÐ] 340Çóµ÷¼Á +5 »°Ã·ÌÇ111 2026-03-24 5/250 2026-03-25 06:53 by ilovexiaobin
[¿¼ÑÐ] 300·Ö£¬²ÄÁÏ£¬Çóµ÷¼Á£¬Ó¢Ò»Êý¶þ +5 ³¬ÔÞµÄ 2026-03-24 5/250 2026-03-24 21:07 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] 277·ÖÇóµ÷¼Á£¬¿çµ÷²ÄÁÏ +3 ¿¼Ñе÷¼Álxh 2026-03-24 3/150 2026-03-24 13:52 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸ÖØÇì´óѧ085700×ÊÔ´Óë»·¾³£¬×Ü·Ö308Çóµ÷¼Á +7 īīĮ 2026-03-23 8/400 2026-03-23 20:36 by Creta
[¿¼ÑÐ] ½ÓÊÕ2026˶ʿµ÷¼Á(ѧ˶+ר˶) +4 allen-yin 2026-03-23 6/300 2026-03-23 15:04 by Íô£¡£¿£¡
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û