Znn3bq.jpeg
²é¿´: 492  |  »Ø¸´: 3
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£

zhaohuxian

ľ³æ (ÕýʽдÊÖ)

[½»Á÷] ¡¾ÇóÖú¡¿¹ØÓÚHOMO£­LUMO gap¡¢optical gap

²ËÄñÌáÎÊ£º
ÔÚ¸ß˹½á¹ûÀïÔõÑù²ÅÄܵõ½HOMO-LUMOµÄ´øÏ¶£¬ÔõôÓÖÄܵõ½optical gap£¬Á½ÕßÓÐÊ²Ã´Çø±ðÂð£¿
»Ø¸´´ËÂ¥
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

javy

½ð³æ (ÕýʽдÊÖ)

¡ï ¡ï
suntao1982(½ð±Ò+2,VIP+0):»¶Ó­³£À´¼ÆÄ£°æ
Alpha  occ. eigenvalues --   -0.34595  -0.34489  -0.34121  -0.34077  -0.33378
Alpha virt. eigenvalues --   -0.10140  -0.09692  -0.09189  -0.07535  -0.07001
µÚÒ»ÐеÄ×îºóÒ»¸öÊýÖµÊÇHOMO
µÚ¶þÐеĵÚÒ»¸öÊýÖµÊÇLUMO
Á½¸öµÄ²îÖµ¾ÍÊÇgapÁË.
2Â¥2008-02-25 16:32:32
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

javy

½ð³æ (ÕýʽдÊÖ)

Õâ¸ö¼ÆËãµÄÄÜÁ¿µÄµ¥Î»ÊÇhartree.
3Â¥2008-02-25 16:33:36
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhaohuxian

ľ³æ (ÕýʽдÊÖ)

лл£¬ÄÇoptical gapÄØ£¿Ð»Ð»
4Â¥2008-02-25 16:53:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ zhaohuxian µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ¼±Ðèµ÷¼Á +9 ¾ø²»·ÅÆú22 2026-04-15 10/500 2026-04-18 08:09 by chixmc
[¿¼ÑÐ] Çóµ÷¼Á +9 СÄô°®Ñ§Ï° 2026-04-16 11/550 2026-04-17 22:34 by chixmc
[¿¼ÑÐ] 304Çóµ÷¼Á +7 castLight 2026-04-16 7/350 2026-04-17 20:05 by ¹ØÒ»ÕµµÆcd
[¿¼ÑÐ] ½ÓÊÜÈκε÷¼Á +4 Ò²¾ÍÊÇÀõ×Ó 2026-04-17 4/200 2026-04-17 17:57 by Equinoxhua
[¿¼ÑÐ] 295·ÖÇóµ÷¼Á +5 ?ÒªÉϰ¶? 2026-04-17 5/250 2026-04-17 16:51 by fenglj492
[¿¼ÑÐ] 279Çóµ÷¼Á +13 ÕÅ·¬ÇѲ»³´µ° 2026-04-11 13/650 2026-04-17 10:38 by cuisz
[ÂÛÎÄͶ¸å] ÓÐûÓнÓÊձȽϿìµÄsciÆÚ¿¯Ñ½£¬×îºÃÔÚÒ»¸öÔÂÖ®Äڵģ¬ÑÐÈýº¢×ÓÇó±ÏÒµ 20+4 Ö®»¤×Å 2026-04-16 5/250 2026-04-17 10:02 by bobvan
[¿¼ÑÐ] 22ר˶Çóµ÷¼Á +10 haoyunÉϰ¶ 2026-04-11 12/600 2026-04-16 22:21 by Öí»á·É
[¿¼ÑÐ] Çóµ÷¼ÁÍÆ¼ö +8 СÄô°®Ñ§Ï° 2026-04-14 8/400 2026-04-16 07:22 by ѧԱJpLReM
[¿¼ÑÐ] ͨÐŹ¤³ÌÇóµ÷¼Á£¡£¡£¡ +6 zlb770521 2026-04-14 6/300 2026-04-15 20:00 by ѧԱJpLReM
[¿¼ÑÐ] 297¹¤¿Æµ÷¼Á? +14 ºÓÄÏũҵ´óѧ-ÄÜ 2026-04-13 15/750 2026-04-15 13:25 by ºÚ¿Æ¼¼¿óÒµ
[¿¼ÑÐ] 366Çóµ÷¼Á +11 ²»ÖªÃûµÄСئ 2026-04-11 11/550 2026-04-14 15:50 by zs92450
[¿¼ÑÐ] 271Çóµ÷¼Á +35 2261744733 2026-04-11 41/2050 2026-04-14 15:36 by zs92450
[¿¼ÑÐ] ũѧ0904 312Çóµ÷¼Á +4 Say Never 2026-04-11 4/200 2026-04-14 09:10 by zs92450
[¿¼ÑÐ] Çóµ÷¼Á +3 ÎÒ°®¸ßÊý¸ßÊý°®Î 2026-04-12 3/150 2026-04-14 01:00 by Íõ¬Bè±
[¿¼ÑÐ] ¿¼ÑÐÓ¢Ò»ÊýÒ»338·Ö +9 ³¤½­´óѧ¶«Ð£Çø 2026-04-13 10/500 2026-04-14 00:41 by Íõ¬Bè±
[¿¼ÑÐ] Çóµ÷¼Á£¬985²ÄÁÏÓ뻯¹¤348·Ö +9 º­ÖñÁõ 2026-04-11 14/700 2026-04-13 22:26 by º­ÖñÁõ
[¿¼ÑÐ] Ò»Ö¾Ô¸085802 323·ÖÇóµ÷¼Á +13 drizzle_9 2026-04-12 14/700 2026-04-13 10:26 by Faiz5552
[¿¼ÑÐ] Ò»Ö¾Ô¸Ïôó0856£¬306Çóµ÷¼Á +15 Bblinging 2026-04-11 15/750 2026-04-11 22:53 by 314126402
[¿¼ÑÐ] 359Çóµ÷¼Á +5 θ¾·ÂÎÀÛÁË 2026-04-11 5/250 2026-04-11 19:55 by lbsjt
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û