Znn3bq.jpeg
²é¿´: 644  |  »Ø¸´: 10
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

changjin

гæ (³õÈëÎÄ̳)

[½»Á÷] ¡¾ÇóÖú¡¿ECDÆ×

ÓÃTDDFT¼ÆËã³ö»¯ºÏÎïµÄECDµÄ½á¹ûºó,Ôõô¿ÉÒÔ½«Êý¾ÝͼÐλ¯?

[ Last edited by zzgyb on 2008-9-3 at 17:06 ]
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

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

lsgan

ľ³æ (ÕýʽдÊÖ)

¡ï ¡ï
zzgyb(½ð±Ò+2,VIP+0):ллÄãµÄ²ÎÓ룬»¶Ó­ÔٴιâÁÙ¼ÆËãÄ£Äâ°æ£¡
¼ÆËãËùµÃRotational strenth£¬Exitation energy£¬Á½Ïî
¸ù¾Ýgaussian¹«Ê½£¬ÔÚoriginÖÐ×÷ͼ£¡
gaussian¹«Ê½¿É²Î¼ûÎÄÏ×£ºJ Phys Chem A 2003,107, 2524-2539
ÏÖÔÚECDÄ£Äâ²»ÄÜÖ±½Ó³öͼ£¬Ö»Äܸù¾Ý¸ß˹·åÐλòÕßÂåÂØ×È·åÐνøÐÐÄ£Äâ¡£
Ò»°ãECDÓøß˹·åÐΣ¬¶øVCDÓÃÂåÂØ×È·åÐΡ£

[ Last edited by lsgan on 2008-11-14 at 20:29 ]
6Â¥2008-11-14 20:19:31
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 11 ¸ö»Ø´ð

chen213xuan

½ð³æ (ÕýʽдÊÖ)

¡ï
zzgyb(½ð±Ò+1,VIP+0):ллÄãµÄ²ÎÓ룬»¶Ó­ÔٴιâÁÙ¼ÆËãÄ£Äâ°æ£¡
ÓÃgaussianview´ò¿ª²é¿´
2Â¥2008-09-03 16:36:23
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

changjin

гæ (³õÈëÎÄ̳)

gview²»ÐаÉ,ËüÖ»¿ÉÒÔÏÔʾVCDµÄÆ×ͼ
3Â¥2008-09-03 16:44:46
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yyh0728

гæ (СÓÐÃûÆø)

ÄúºÃ£¬Âé·³ÄãÃÇÒ²½ÌÎÒһϣ¬Ôõô´¦ÀíECDµÄ½á¹û°É£¬Ð»Ð»
5Â¥2008-11-13 19:13:39
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Çóµ÷¼Á +9 СÄô°®Ñ§Ï° 2026-04-16 11/550 2026-04-17 22:34 by chixmc
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÖÐũҵ071010£¬320Çóµ÷¼Á +17 À§À§À§À§À¤À¤ 2026-04-14 19/950 2026-04-17 20:08 by ¹ØÒ»ÕµµÆcd
[¿¼ÑÐ] Ò»Ö¾Ô¸»¦9£¬326ÇóÉúÎïѧµ÷¼Á +11 Áõīī 2026-04-13 11/550 2026-04-17 15:35 by wanganpin
[¿¼ÑÐ] 322Çóµ÷¼Á +6 tekuzu 2026-04-17 6/300 2026-04-17 13:48 by Espannnnnol
[¿¼ÑÐ] 279Çóµ÷¼Á +13 ÕÅ·¬ÇѲ»³´µ° 2026-04-11 13/650 2026-04-17 10:38 by cuisz
[¿¼ÑÐ] ¿ÒÇëÓÐѧУÊÕÁô +8 ¿Â»´È» 2026-04-12 8/400 2026-04-17 09:34 by Öí»á·É
[¿¼ÑÐ] 297£¬¹¤¿Æµ÷¼Á? +4 ºÓÄÏũҵ´óѧ-ÄÜ 2026-04-14 4/200 2026-04-16 22:52 by wulijun2012
[¿¼ÑÐ] 22ר˶Çóµ÷¼Á +10 haoyunÉϰ¶ 2026-04-11 12/600 2026-04-16 22:21 by Öí»á·É
[¿¼ÑÐ] Ò»Ö¾Ô¸»¦9£¬ÉúÎïѧ326Çóµ÷¼Á +9 Áõīī 2026-04-15 9/450 2026-04-16 17:14 by ´Þ´Þ´Þcccc
[¿¼ÑÐ] 291Çóµ÷¼Á +11 ¹ØÒä±±. 2026-04-14 11/550 2026-04-16 15:18 by jiahl2024
[¿¼ÑÐ] Çóµ÷¼ÁÍÆ¼ö +8 СÄô°®Ñ§Ï° 2026-04-14 8/400 2026-04-16 07:22 by ѧԱJpLReM
[¿¼ÑÐ] 297£¬¹¤¿Æµ÷¼Á? +10 ºÓÄÏũҵ´óѧ-ÄÜ 2026-04-14 10/500 2026-04-15 21:50 by noqvsozv
[¿¼ÑÐ] ͨÐŹ¤³ÌÇóµ÷¼Á£¡£¡£¡ +6 zlb770521 2026-04-14 6/300 2026-04-15 20:00 by ѧԱJpLReM
[¿¼ÑÐ] ²ÄÁϹ¤³Ì281»¹Óе÷¼Á»ú»áÂð +43 xaw. 2026-04-11 44/2200 2026-04-15 12:46 by Î÷±±Íû¡ª·çɳ
[¿¼ÑÐ] µ÷¼Á +12 ÔÂ@163.com 2026-04-11 12/600 2026-04-14 15:37 by zs92450
[¿¼ÑÐ] ¿¼ÑÐÇóµ÷¼Á +12 ×ÓľÄÅ 2026-04-12 13/650 2026-04-14 01:19 by Íõ¬Bè±
[¿¼ÑÐ] 293Çóµ÷¼Á +16 ÎÒ°®¸ßÊý¸ßÊý°®Î 2026-04-12 18/900 2026-04-13 21:47 by ѧԱJpLReM
[¿¼ÑÐ] BÇø0809 £¬ÊýÒ»Ó¢Ò»£¬290 Çóµ÷¼Á +3 ãöΫ1111 2026-04-12 4/200 2026-04-13 20:35 by ѧԱJpLReM
[¿¼ÑÐ] 331Çóµ÷¼Á +5 Íõ¹ú˧ 2026-04-11 5/250 2026-04-11 22:56 by Ϫ½§Á÷Ë®
[¿¼ÑÐ] µ÷¼Á +5 ÎĵÀÐÇ̨ 2026-04-11 5/250 2026-04-11 15:01 by ¿­¿­Òª±ä˧
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û