Znn3bq.jpeg
±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 709  |  »Ø¸´: 5
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£
¡¾Óн±½»Á÷¡¿»ý¼«»Ø¸´±¾Ìû×Ó£¬²ÎÓë½»Á÷£¬¾ÍÓлú»á·ÖµÃ×÷Õß tritiger µÄ 5 ¸ö½ð±Ò
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

tritiger

Í­³æ (Ö°Òµ×÷¼Ò)

[½»Á÷] ¡¾ÇóÖú¡¿ÈçºÎ´ÓlogÎļþÖÐÕÒHOMO£¬LUMOµÄ¾ßÌåÊýÖµ

Ç°ÃæÓиöÄÑËãµÄ¶«Î÷£¬Ò»¸öÅóÓѰïÎÒËãÁËһϣ¬Í¨¹ýmail·¢ÁËÒ»¸ölog(8M),Ò»¸öfchk(200K)Îļþ£¬ÎÒ¿ÉÒÔÓÃgaussian view·Ö±ð´ò¿ªÕâÁ½¸öÎļþ£¬µ«ÊDz»»áÕÒHOMO,LUMOµÄ¾ßÌåÊýÖµ¡£

ÎÒ»áÓÃ´Ó outÎļþÖÐÕÒ¡£
»Ø¸´´ËÂ¥
¹ÅÈË˵£º¡°ÈËÎÞÔ¶ÂÇ£¬±ØÓнüÓÇ¡±À˵£º¡°ÈËÓнüÓÇ£¬²ÅÓÐÔ¶ÂÇ¡±ÎÒ˵£º¡°ÈËÓÐÔ¶ÂÇ£¬²ÅÓнüÓÇ¡±
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zzhenry

Ìú³æ (СÓÐÃûÆø)

¡ï ¡ï ¡ï
lei0736(½ð±Ò+3,VIP+0):лл 4-24 19:41
E(HOMO)=-0.16206  E(LUMO)=-0.04397
6Â¥2009-04-23 15:14:50
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 6 ¸ö»Ø´ð

lzjjlu

ÒÔǰµÄÌû×ÓÀïÓУ¬ÕÒÕÒ°É¡£

[ Last edited by lzjjlu on 2009-4-22 at 16:35 ]
2Â¥2009-04-22 15:53:53
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

tritiger

Í­³æ (Ö°Òµ×÷¼Ò)

Orbital energies and kinetic energies (alpha):
                           1         2
     151  (A)--O       -0.24362   1.12265
     152  (A)--O       -0.22865   1.34619
     153  (A)--O       -0.21839   1.47245
     154  (A)--O       -0.18450   1.39774
     155  (A)--O       -0.16206   1.40479
     156  (A)--V       -0.04397   1.39278
     157  (A)--V       -0.00504   1.43557
     158  (A)--V        0.01076   1.35246
     159  (A)--V        0.01195   1.37134
     160  (A)--V        0.01559   1.54117
¹ÅÈË˵£º¡°ÈËÎÞÔ¶ÂÇ£¬±ØÓнüÓÇ¡±À˵£º¡°ÈËÓнüÓÇ£¬²ÅÓÐÔ¶ÂÇ¡±ÎÒ˵£º¡°ÈËÓÐÔ¶ÂÇ£¬²ÅÓнüÓÇ¡±
3Â¥2009-04-23 10:28:03
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

tritiger

Í­³æ (Ö°Òµ×÷¼Ò)

ÎÒÖªµÀÊÇÕâ¸öÔ­×Óµ¥Î»*27.2

¸÷λÄÜ˵һÏÂ1  ÊÇʲô£¬2 ÊÇʲô£¿
¹ÅÈË˵£º¡°ÈËÎÞÔ¶ÂÇ£¬±ØÓнüÓÇ¡±À˵£º¡°ÈËÓнüÓÇ£¬²ÅÓÐÔ¶ÂÇ¡±ÎÒ˵£º¡°ÈËÓÐÔ¶ÂÇ£¬²ÅÓнüÓÇ¡±
4Â¥2009-04-23 10:28:31
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] µ÷¼Á +16 ²»·ê´º 2026-04-07 17/850 2026-04-08 00:22 by T¿É¿ÉÎ÷ÀïT
[¿¼ÑÐ] 285Çóµ÷¼Á +5 ¶ñ·¨´ó¶þµÄÆøÎ¶ß 2026-04-05 8/400 2026-04-07 23:37 by shanqishi
[¿¼ÑÐ] ÉúÎïÓëÒ½Ò©273Çóµ÷¼Á +14 ÀóÌâÄÏǽ 2026-04-05 15/750 2026-04-07 16:29 by ¿É¿Ú¿ÉÀÖ²»¼Ó±ùØ
[¿¼ÑÐ] 316Çóµ÷¼Á +7 yyxÏëµ÷¼Á 2026-04-05 7/350 2026-04-07 14:31 by shdgaomin
[¿¼ÑÐ] Ò»Ö¾Ô¸ËÕÖÝ´óѧ²ÄÁϹ¤³Ì£¨085601£©×¨Ë¶ÓпÆÑо­ÀúÈýÏî¹ú½±Á½¸öʵÓÃÐÍרÀûÒ»ÏîÊ¡¼¶Á¢Ïî +11 ´ó»ðɽС»ðɽ 2026-04-05 11/550 2026-04-06 22:55 by yunlongyang
[¿¼ÑÐ] 281Çóµ÷¼Á +8 Ò¬×ÓÄ¢¹½ 2026-04-06 8/400 2026-04-06 10:38 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 320·ÖÈ˹¤ÖÇÄܵ÷¼Á +8 Õñ¡ªTZ 2026-04-03 8/400 2026-04-05 22:33 by ·¶Ê½Ë¼Î¬
[¿¼ÑÐ] ²ÄÁÏר˶322·Ö +10 ¹þ¹þ¹þºðºðºð¹þ 2026-04-04 10/500 2026-04-05 21:22 by ѧԱ8dgXkO
[¿¼ÑÐ] ²ÄÁÏר˶(0856) 339·ÖÇóµ÷¼Á +10 ¹þ¹þ¹þ¶ì¹þ¹þ¹þ 2026-04-04 10/500 2026-04-05 18:51 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 295Çóµ÷¼Á +8 FZAC123 2026-04-03 8/400 2026-04-05 17:46 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 081200-11408-276ѧ˶Çóµ÷¼Á +4 ´Þwj 2026-04-04 5/250 2026-04-05 14:06 by imissbao
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +9 ¸ï΢¹ð 2026-04-04 9/450 2026-04-05 08:27 by 544594351
[¿¼ÑÐ] ר˶310Çóµ÷¼Á +5 ÀÌÀÌÎÒ¡­. 2026-04-04 6/300 2026-04-04 23:33 by barlinike
[¿¼ÑÐ] ²ÄÁÏרҵ383Çóµ÷¼Á +8 ¹ùÑôÑôÑô³É 2026-04-03 8/400 2026-04-04 10:29 by Rednal.
[¿¼ÑÐ] ²ÄÁÏ¿ÆÑ§Ó빤³Ì¿¼ÑÐ +10 Õü¾ÈÆ¤ÌØÍÐÏÈÉú 2026-04-02 10/500 2026-04-03 23:57 by userper
[¿¼ÑÐ] 281Çóµ÷¼Á +10 aaawhy 2026-04-03 10/500 2026-04-03 21:42 by lbsjt
[¿¼ÑÐ] 366Çóµ÷¼Á +7 sbdnd 2026-04-03 7/350 2026-04-03 12:40 by cymywx
[¿¼ÑÐ] 325·Ö»¯Ñ§µ÷¼Á +5 15771691647 2026-04-02 5/250 2026-04-03 09:58 by ChemPharm
[¿¼ÑÐ] 346Çóµ÷¼Á +5 Ö£³ÏÀÖ 2026-04-02 5/250 2026-04-02 16:38 by SZW_UJN
[¿¼ÑÐ] 348»·¾³¹¤³Ìµ÷¼Á +3 ÎâÑå׿24k 2026-04-01 3/150 2026-04-02 09:14 by nanaliuyun
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û