Znn3bq.jpeg
²é¿´: 985  |  »Ø¸´: 12
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

zhaohuxian

ľ³æ (ÕýʽдÊÖ)

[½»Á÷] ¡¾ÇóÖú¡¿ÐÂÊÖÇóÖú£¬¹ØÓÚ¼ÆËãHOMO£­LUMO

ÈõÈõµÄÎÊÎÊ£º

ÓÃgaussian03¼ÆËãÎÄÏ×ÖнṹµÄ¹âѧ½û´ø£¬ÎªÁËÓÐÒ»¶¨²ÎÕÕ£¬ÎÒ»¹ËãÁËHOMO£­LUMOµÄÖµ£¬µ«ÊÇ·¢ÏÖ×Ô¼ºËãµÄÆÕ±éƫС£¨²»ÊÇÒ»µãµã£¬¶¼ÊÇÆ«Ð¡>1eV£©£¬ËäÈ»ÓõIJ»ÊÇͬһ¸öÈí¼þ£¬µ«Êǽá¹û»áÏà²îÄÇô¶àÂð£¿
ÎÄÏ×ËùÓãºDmol£ºPBE/DND
ÎÒÓãºgaussian03£ºPBE/6-311g(d)

·Ö×ӽṹÊÇÏàͬµÄ£¬Ê¦ÐÖÓÃDmolÓÅ»¯ºÃµÄ¡£

лл¸÷λÁË£¡
»Ø¸´´ËÂ¥
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhaohuxian

ľ³æ (ÕýʽдÊÖ)

ÎÒËãµÄ¾ÍÊÇËûÃǵIJ¾ÍÊÇÄǸö²îƫСÁË
10Â¥2008-03-11 16:01:51
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 13 ¸ö»Ø´ð

tutu2000

½ð³æ (ÕýʽдÊÖ)

²»ÖªµÀÓÃgaussianÓÅ»¯ºóÔÙËãÊÇ·ñÒ»Ö£¿
2Â¥2008-03-11 15:06:10
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

herosmzd

Òø³æ (ÕýʽдÊÖ)

²»ÖªµÀÄãÓÃʲô½á¹¹,ʲô²ÎÊý
3Â¥2008-03-11 15:21:06
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhaohuxian

ľ³æ (ÕýʽдÊÖ)

ÎÒµÄÊäÈëÊÇ£º
#t pbepbe/6-311g(d) td

Zn7O7

0 1
O  -0.00459 -0.00025 -0.00176
O   2.87736  0.00172 -2.07639
O  -0.17949  0.00195  3.54399
O   2.48452  0.05876  5.89156
O   5.98042  0.10906  5.27601
O   7.67196  0.10091  2.15428
O   6.29565  0.03918 -1.11824
Zn  0.0011  0.00031  1.77568
Zn  1.49224  0.00016 -0.96243
Zn  4.56037  0.02123 -1.50468
Zn  1.21499  0.03139  4.64701
Zn  4.21563  0.08284  5.491
Zn  6.74343  0.10327  3.66946
Zn  6.89679  0.07014  0.55487
4Â¥2008-03-11 15:24:56
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Çóµ÷¼Á ²ÄÁÏÓ빤³Ì 324·Ö ר˶ +19 ôæôæÒ»ÊéÉú 2026-04-10 21/1050 2026-04-10 11:41 by wp06
[¿¼ÑÐ] µ÷¼Á +4 ÇàµÆ²»¸º 2026-04-09 4/200 2026-04-10 09:55 by LHGeng
[¿¼ÑÐ] 301Çóµ÷¼Á +4 XYPLR 2026-04-05 6/300 2026-04-10 09:17 by Delta2012
[¿¼ÑÐ] 268·Ö085602»¯Ñ§¹¤³Ìµ÷¼Á +24 ÔÂÕÕ»¨ÁÖ¡£ 2026-04-09 24/1200 2026-04-10 08:09 by Sammy2
[¿¼ÑÐ] 22408µ÷¼ÁÇóÖú +3 ì±12 2026-04-09 5/250 2026-04-09 23:21 by zhouyuwinner
[¿¼ÑÐ] 289 ·Ö105500ҩѧר˶Çóµ÷¼Á(ÕÒBÇøÑ§Ð£) +5 °×ÔÆ123456789 2026-04-09 7/350 2026-04-09 21:03 by °×ÔÆ123456789
[¿¼ÑÐ] 085400µç×ÓÐÅÏ¢Àࣨ´¨´ó¿ØÖƹ¤³Ì£©Çóµ÷¼Á¿É¿çרҵ ÇóÀÏʦÁªÏµ +3 626776879 2026-04-08 3/150 2026-04-09 16:05 by Öí»á·É
[¿¼ÑÐ] 311Çóµ÷¼Á +6 surte 2026-04-08 13/650 2026-04-09 14:00 by surte
[¿¼ÑÐ] 327Çóµ÷¼Á +10 Xxjc1107. 2026-04-06 11/550 2026-04-09 01:21 by lature00
[¿¼ÑÐ] Èí¼þ¹¤³ÌÇóµ÷¼Á22Èí¹¤296·ÖÇóµ÷¼Á£¬½ÓÊÜ¿çµ÷ +4 yangchen2017 2026-04-08 5/250 2026-04-08 21:56 by ÍÁľ˶ʿÕÐÉú
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á 348·Ö +14 °¦ÎÒ³¬ÕæÃ»ÕÐÁË 2026-04-06 15/750 2026-04-08 19:16 by ÎÒ¼õ·Ê1
[¿¼ÑÐ] 304Çóµ÷¼Á +16 c297914 2026-04-05 17/850 2026-04-08 13:00 by grayjzr
[¿¼ÑÐ] ÉúÎïѧѧ˶Çóµ÷¼Á£º351·ÖÒ»Ö¾Ô¸ÄϾ©Ê¦·¶´óѧÉúÎïѧרҵ +6 ¡­¡«¡¢Íõ¡­¡« 2026-04-06 7/350 2026-04-06 18:54 by macy2011
[¿¼ÑÐ] 313Çóµ÷¼Á +5 º£ÈÕº£ÈÕ 2026-04-04 5/250 2026-04-05 15:52 by jndximd
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£© +8 ÏàÐűػá¹ââÍòÕ 2026-04-05 10/500 2026-04-05 12:19 by Hdyxbekcb
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +9 ¸ï΢¹ð 2026-04-04 9/450 2026-04-05 08:27 by 544594351
[¿¼ÑÐ] µ÷¼Á +9 19945159693 2026-04-03 10/500 2026-04-04 20:16 by dongzh2009
[¿¼ÑÐ] 11408 Ò»Ö¾Ô¸Î÷µç£¬277·ÖÇóµ÷¼Á +4 zhouzhen654 2026-04-03 4/200 2026-04-04 18:10 by Öí»á·É
[¿¼ÑÐ] 268Çóµ÷¼Á +8 ÄãºÃtg 2026-04-03 9/450 2026-04-04 05:08 by gswylq
[¿¼ÑÐ] Çó²ÄÁϵ÷¼Á Ò»Ö¾Ô¸Äϲý´óѧ 328·Ö +5 yyy..... 2026-04-03 5/250 2026-04-03 13:46 by °ÙÁéͯ888
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û