²é¿´: 1896  |  »Ø¸´: 13

girl1202

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
9Â¥: Originally posted by Ivy286 at 2014-09-19 09:40:36
MSÖбÈÈçdmol3£¬ÓÐÒ»ÏîÐÔÖÊÒ»À¸£¬¹´Ñ¡orbitals ÏÂÃæ»áÓÐHOMOºÍLUMO£¬Ç°Ãæ´ò¹´£¬¾Í¿ÉÒÔ¼ÆËãHomoºÍlumoÁË

ÎÒÊǰ´ÕÕÄãµÄ˵·¨×öµÄ
¼ÆËã½á¹ûÒ»²¿·ÖÊÇÕâ¸ö ¸ø³öÁË
Energy of Highest Occupied Molecular Orbital  -0.15886Ha    -4.323eV
  HOMO is orbital number   128
  LUMO is orbital number   129
µ«ÊÇLUMOµÄÄÜÁ¿ÖµÃ²ËÆÕÒ²»µ½£¿Äú°ïæ¿´¿´
11Â¥2014-09-19 11:29:44
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

girl1202

гæ (СÓÐÃûÆø)

¡ï ¡ï
franch: ½ð±Ò+2, ¹ÄÀø½»Á÷¡£¡£¡£ 2014-09-22 21:37:06
ÒýÓûØÌû:
9Â¥: Originally posted by Ivy286 at 2014-09-19 09:40:36
MSÖбÈÈçdmol3£¬ÓÐÒ»ÏîÐÔÖÊÒ»À¸£¬¹´Ñ¡orbitals ÏÂÃæ»áÓÐHOMOºÍLUMO£¬Ç°Ãæ´ò¹´£¬¾Í¿ÉÒÔ¼ÆËãHomoºÍlumoÁË

ÎÒÊǰ´ÕÕÄã˵µÄ·½·¨×öµÄ  ¿ÉÈëÈçºÎ´ÓÖеõ½¾ßÌåµÄÊýÖµ
ÒÔÏÂÊǼÆËãÏÂÀ´µÄÒ»²¿·Ö½á¹û£º
Energy of Highest Occupied Molecular Orbital  -0.15886Ha    -4.323eV
  HOMO is orbital number   128
  LUMO is orbital number   129
ÄÇLUMOµÄÖµ´ÓÄÄÀï¿´ÄØ£¿
12Â¥2014-09-19 15:20:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Ivy286

ľ³æ (СÓÐÃûÆø)

¡ï ¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
franch: ½ð±Ò+3, лл»ØÌû½»Á÷¡£¡£¡£ 2014-09-22 21:36:57
ÒýÓûØÌû:
12Â¥: Originally posted by girl1202 at 2014-09-19 15:20:00
ÎÒÊǰ´ÕÕÄã˵µÄ·½·¨×öµÄ  ¿ÉÈëÈçºÎ´ÓÖеõ½¾ßÌåµÄÊýÖµ
ÒÔÏÂÊǼÆËãÏÂÀ´µÄÒ»²¿·Ö½á¹û£º
Energy of Highest Occupied Molecular Orbital  -0.15886Ha    -4.323eV
  HOMO is orbital number   128
  LUMO is orb ...

ÎÒÒ²Óе㲻ÊÇÌ«¶®£¬Ö»¼ÇµÃÄÇÑù¿ÉÒÔ¼ÆË㣬Äã¿ÉÒÔµãÒ»ÏÂAnalysis·ÖÎöһϣ¬ÔÚoutmolÎļþÖÐÕÒÕÒ¿´

[ ·¢×ÔСľ³æ¿Í»§¶Ë ]
13Â¥2014-09-19 23:02:50
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

girl1202

гæ (СÓÐÃûÆø)

Ëͺ컨һ¶ä
ÒýÓûØÌû:
9Â¥: Originally posted by Ivy286 at 2014-09-19 09:40:36
MSÖбÈÈçdmol3£¬ÓÐÒ»ÏîÐÔÖÊÒ»À¸£¬¹´Ñ¡orbitals ÏÂÃæ»áÓÐHOMOºÍLUMO£¬Ç°Ãæ´ò¹´£¬¾Í¿ÉÒÔ¼ÆËãHomoºÍlumoÁË

ÈçºÎÌáÈ¡Êý¾Ý£¬²é¿´ÓÐÓõĽá¹ûÄØ
14Â¥2015-01-13 16:52:36
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ girl1202 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 070300»¯Ñ§319Çóµ÷¼Á +7 ½õÀð0909 2026-03-17 7/350 2026-03-21 03:46 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸Ìì½ò´óѧ»¯Ñ§¹¤ÒÕרҵ£¨081702£©315·ÖÇóµ÷¼Á +12 yangfz 2026-03-17 12/600 2026-03-21 03:30 by JourneyLucky
[¿¼ÑÐ] »ª¶«Ê¦·¶´óѧ-071000ÉúÎïѧ-293·Ö-Çóµ÷¼Á +3 Ñо¿ÉúºÎÑþÃ÷ 2026-03-18 3/150 2026-03-21 01:30 by JourneyLucky
[¿¼ÑÐ] 280Çóµ÷¼Á +7 ¹¾ààÏþÏþ 2026-03-18 8/400 2026-03-21 01:27 by JourneyLucky
[¿¼ÑÐ] ¡¾¿¼Ñе÷¼Á¡¿»¯Ñ§×¨Òµ 281·Ö£¬Ò»Ö¾Ô¸ËÄ´¨´óѧ£¬³ÏÐÄÇóµ÷¼Á +8 ³Ô³Ô³Ô²ÅÓÐÒâÒå 2026-03-19 8/400 2026-03-21 00:49 by Áõ¹úÉ­
[¿¼ÑÐ] ²ÄÁÏרҵÇóµ÷¼Á +6 hanamiko 2026-03-18 6/300 2026-03-21 00:24 by JourneyLucky
[¿¼ÑÐ] 22408 344·Ö Çóµ÷¼Á Ò»Ö¾Ô¸ »ªµç¼ÆËã»ú¼¼Êõ +4 solanXXX 2026-03-20 4/200 2026-03-20 23:49 by alg094825
[¿¼ÑÐ] Ò»Ö¾Ô¸ÄϾ©Àí¹¤´óѧ085701×ÊÔ´Óë»·¾³302·ÖÇóµ÷¼Á +4 ¿ûè÷ÎÀ¶Ó 2026-03-18 6/300 2026-03-20 23:02 by JourneyLucky
[¿¼ÑÐ] 0817 »¯Ñ§¹¤³Ì 299·ÖÇóµ÷¼Á ÓпÆÑо­Àú ÓжþÇøÎÄÕ +22 rare12345 2026-03-18 22/1100 2026-03-20 20:39 by zhukairuo
[¿¼ÑÐ] Ò»Ö¾Ô¸¼ªÁÖ´óѧ²ÄÁÏѧ˶321Çóµ÷¼Á +11 Ymlll 2026-03-18 15/750 2026-03-20 19:40 by ¶¡¶¡*
[¿¼²©] ÕÐÊÕ²©Ê¿1-2ÈË +3 QGZDSYS 2026-03-18 3/150 2026-03-20 11:58 by ßÉßÉßÉßɽÐ
[¿¼ÑÐ] Ò»Ö¾Ô¸Öйúº£Ñó´óѧ£¬ÉúÎïѧ£¬301·Ö£¬Çóµ÷¼Á +5 1ËïÎò¿Õ 2026-03-17 6/300 2026-03-19 23:46 by zcl123
[¿¼ÑÐ] ÉúÎïѧµ÷¼ÁÕÐÈË£¡£¡£¡ +3 ɽº£Ììá° 2026-03-17 4/200 2026-03-19 21:34 by ÔõôÊÍ»³
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á +4 18889395102 2026-03-18 4/200 2026-03-19 16:13 by 30660438
[¿¼ÑÐ] Ò»Ö¾Ô¸¸£´ó288Óлú»¯Ñ§£¬Çóµ÷¼Á +3 Сľ³æ200408204 2026-03-18 3/150 2026-03-19 13:31 by houyaoxu
[¿¼ÑÐ] 304Çóµ÷¼Á +12 СÐÜjoy 2026-03-14 13/650 2026-03-18 12:34 by Linda Hu
[¿¼ÑÐ] ²ÄÁÏ£¬·ÄÖ¯£¬ÉúÎ0856¡¢0710£©£¬»¯Ñ§ÕÐÉúÀ² +3 Eember. 2026-03-17 9/450 2026-03-18 10:28 by Eember.
[¿¼ÑÐ] 334Çóµ÷¼Á +3 Ö¾´æ¸ßÔ¶ÒâÔÚ»úÐ 2026-03-16 3/150 2026-03-18 08:34 by lm4875102
[¿¼ÑÐ] 326Çóµ÷¼Á +5 Éϰ¶µÄСÆÏ 2026-03-15 6/300 2026-03-17 17:26 by ruiyingmiao
[¿¼ÑÐ] 070305Çóµ÷¼Á +3 mlpqaz03 2026-03-14 4/200 2026-03-15 11:04 by peike
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û