²é¿´: 2518  |  »Ø¸´: 5

ΰÃ÷

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

̽Ë÷Õß

[ÇóÖú] ¿ª¿Ç²ãµÄHOMO-LUMO gap µ½µ×ÊÇÄÄÁ½¸öÏà¼õ°¡£¿Çó¸ßÊÖÖ¸µã

¿ª¿Ç²ãµÄHOMO-LUMO gap µ½µ×ÊÇÄÄÁ½¸öÏà¼õ°¡£¿Çó¸ßÊÖÖ¸µã¡£Ò»ÏÂÃæµÄΪÀý
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

HOMOÓëLUMO

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

wolfzhong

ľ³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï
gmy1990(½ð±Ò+3): ·Ç³£¸ÐлÄã¶ÔÂÛ̳µÄ¹±Ï×£¬½±ÀøÒ»Ï£¡ 2011-06-24 16:04:17
ΰÃ÷(½ð±Ò+5): лл ÎÒÖ»ÄÜËãÒ»¸ögapÖµ°¡ 2011-07-21 12:46:22
ΰÃ÷(½ð±Ò+5): лл 2011-07-21 12:47:49
alfaµÄgap Ó¦¸ÃÊÇ16-15µÄÄÜÁ¿ £¬¶ÔÓ¦Gap1=0.06103£»
beitaµÄgapÏàÓ¦ÊÇ15-14µÄÄÜÁ¿£¬¼´¡¾-0.10790¡¿-¡¾-0.19019¡¿=0.08229¡£
2Â¥2011-06-24 15:16:33
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

tiechong

½ð³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¿ªÇÏÔøµÄHOMO-LUMO²»ÊǺÜÃ÷È·£¬ Ò²²»ºÃÓ²°´ÕÕ±ÕÇÏÔøµÄHOMO-LUMOÀ´Àí½â
3Â¥2011-06-26 07:33:43
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ΰÃ÷

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

̽Ë÷Õß

ÒýÓûØÌû:
Originally posted by tiechong at 2011-06-26 07:33:43:
¿ªÇÏÔøµÄHOMO-LUMO²»ÊǺÜÃ÷È·£¬ Ò²²»ºÃÓ²°´ÕÕ±ÕÇÏÔøµÄHOMO-LUMOÀ´Àí½â

¶àл
4Â¥2011-07-21 12:48:27
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhficcas

Òø³æ (ÕýʽдÊÖ)

Õâ¸öÎÊÌâºÜ²»Çå³þ,ºÜ¶àµÄÎÄÏ×ÉÏÒ²¶¼Ã»ÓÐÃ÷È·µÄ˵, ºÜÆÚ´ý¸ßÊÖ½âÊÍ.
5Â¥2011-07-21 15:37:10
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

·³ÔêµÄÂìÒÏ

Ìú³æ (³õÈëÎÄ̳)

¡ï
gmy1990(½ð±Ò+1): 2011-07-21 22:26:10
ÒýÓûØÌû:
Originally posted by zhficcas at 2011-07-21 15:37:10:
Õâ¸öÎÊÌâºÜ²»Çå³þ,ºÜ¶àµÄÎÄÏ×ÉÏÒ²¶¼Ã»ÓÐÃ÷È·µÄ˵, ºÜÆÚ´ý¸ßÊÖ½âÊÍ.

ÎÒ¼û¹ýÒ»¸öÎÄÏ× ¾ÍÊǰ¢¶û·¨¹ìµÀºÍ±´Ëþ¹ìµÀ·Ö¿ª½²µÄ
Phys. Chem. Chem. Phys. 2011, 13, 13277¨C13286
ÎÄÖеÄResults and discussionÕâÒ»²¿·ÖµÄDependence of the molecular orbitals coupling on the rotation angleÕâÒ»½ÚÖУ¬¾ÍÃ÷ȷʹÓÃÁËÀàËÆÏÂÃæµÄд·¨£¬°Ñ°¢¶û·¨gapºÍ±´Ëþgap³¹µ×·Ö¿ªÁË
MO(278a)-MO(279a)-Gap
MO(278b)-MO(279b)-Gap
6Â¥2011-07-21 15:53:21
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ ΰÃ÷ µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 278Çóµ÷¼Á +3 ÎÒ¿ÉÒÔÉϰ¶µÄ¶Ô 2026-03-19 3/150 2026-03-25 09:50 by ÎíÉ¢ºóÏàÓölc
[¿¼ÑÐ] Ò»Ö¾Ô¸¼ªÁÖ´óѧ²ÄÁÏÓ뻯¹¤303·ÖÇóµ÷¼Á +3 Ϊѧ666 2026-03-24 3/150 2026-03-25 09:03 by baoball
[¿¼ÑÐ] ²ÄÁÏѧÇóµ÷¼Á +6 Stella_Yao 2026-03-20 6/300 2026-03-25 00:37 by baoball
[¿¼ÑÐ] 0805 316Çóµ÷¼Á +6 ´óÑ©Éî²Ø 2026-03-18 6/300 2026-03-24 22:13 by peike
[¿¼ÑÐ] 311Çóµ÷¼Á +3 ¶¬Ê®Èý 2026-03-24 3/150 2026-03-24 21:31 by peike
[¿¼ÑÐ] ÊÕ08µ÷¼ÁÉú +6 komorebi69 2026-03-18 6/300 2026-03-24 19:09 by Íô£¡£¿£¡
[¿¼ÑÐ] ²ÄÁÏר˶ÕÒµ÷¼Á +5 ¹þ¹þ¹þºðºðºð¹þ 2026-03-23 5/250 2026-03-24 19:07 by ÁËÁËÁËÁË¡£¡£
[¿¼ÑÐ] 0854µç×ÓÐÅÏ¢Çóµ÷¼Á 324 +3 Promise-jyl 2026-03-23 3/150 2026-03-23 13:43 by wangkm
[¿¼ÑÐ] Çóµ÷¼Á²ÄÁÏѧ˶080500£¬×Ü·Ö289·Ö 5+3 @taotao 2026-03-19 21/1050 2026-03-23 10:17 by ¹Úc¸ç
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷°²½»Í¨´óѧ²ÄÁϹ¤³Ìרҵ 282·ÖÇóµ÷¼Á +11 ·ãÇÅZL 2026-03-18 13/650 2026-03-22 20:26 by edmund7
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤085600£¬×Ü·Ö304£¬±¾¿ÆÓÐÁ½Æªsci²ÎÓ룬Çóµ÷¼Á +4 ÐÒÔ˵Ľ´½´ 2026-03-22 5/250 2026-03-22 20:15 by edmund7
[¿¼ÑÐ] 319Çóµ÷¼Á +4 СÁ¦Æøçæçæ 2026-03-20 4/200 2026-03-22 15:53 by ColorlessPI
[¿¼ÑÐ] 354Çóµ÷¼Á +7 Tyoumou 2026-03-18 10/500 2026-03-22 11:11 by ÈËÀ´Ê¢
[¿¼ÑÐ] Ò»Ö¾Ô¸ÄÏ´ó£¬0703»¯Ñ§£¬·ÖÊý336£¬Çóµ÷¼Á +3 ÊÕµ½VS 2026-03-21 3/150 2026-03-21 18:42 by ѧԱ8dgXkO
[¿¼ÑÐ] 313Çóµ÷¼Á +4 ËÁÈþ·¡Ò¼22 2026-03-19 4/200 2026-03-21 17:33 by ColorlessPI
[¿¼ÑÐ] Äϲý´óѧ²ÄÁÏר˶311·ÖÇóµ÷¼Á +6 77chaselx 2026-03-20 6/300 2026-03-21 07:24 by JourneyLucky
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤ 322Çóµ÷¼Á +4 È»11 2026-03-19 4/200 2026-03-20 22:12 by luoyongfeng
[¿¼ÑÐ] ÖÐÄÏ´óѧ»¯Ñ§Ñ§Ë¶337Çóµ÷¼Á +3 niko- 2026-03-19 6/300 2026-03-20 21:58 by luoyongfeng
[¿¼ÑÐ] Ò»Ö¾Ô¸¼ªÁÖ´óѧ²ÄÁÏѧ˶321Çóµ÷¼Á +11 Ymlll 2026-03-18 15/750 2026-03-20 19:40 by ¶¡¶¡*
[¿¼ÑÐ] ²ÄÁÏѧ˶318Çóµ÷¼Á +5 February_Feb 2026-03-19 5/250 2026-03-19 23:51 by 23Postgrad
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û