±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 2464  |  »Ø¸´: 8

cj³Â½¿

Í­³æ (СÓÐÃûÆø)

[ÇóÖú] ËÙÂʳ£ÊýµÄ¼ÆËã

¶ÔÓÚ¹ý¶É̬µÄÄÜÁ¿µÍÓÚ·´Ó¦ÎïµÄÄÜÁ¿£¬ÕâÑùµÄÎÞÊÆÀÝ·´Ó¦£¬ÓÃpolyrate¼ÆËãÆäËÙÂʳ£ÊýÓÃʲô·½·¨±È½ÏºÃ
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

¹ý¶É̬¼ÆËã

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

¾²¾²µÄ¾ÍºÃ
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

arsc

½ð³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
gmy1990: ½ð±Ò+2 2013-01-06 16:36:33
cj³Â½¿: ½ð±Ò+8, ¡ï¡ï¡ïºÜÓаïÖú 2013-01-06 22:41:45
ÄÇüNÄãµÄ»¯ŒW·´‘ªÕÒ²»ÕÒµ½ß^¶É‘B?
Èç¹ûÕÒµ½£¬¿ÉÕÕÓÃREACTION PATHµÄVariational Transition State Theory
Èç¹ûÕÒ²»µ½£¬¿ÉÓÃPOLYRATEƒÈµÄVRC-VTST
2Â¥2013-01-06 15:32:57
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

cj³Â½¿

Í­³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by arsc at 2013-01-06 15:32:57
ÄÇüNÄãµÄ»¯ŒW·´‘ªÕÒ²»ÕÒµ½ß^¶É‘B?
Èç¹ûÕÒµ½£¬¿ÉÕÕÓÃREACTION PATHµÄVariational Transition State Theory
Èç¹ûÕÒ²»µ½£¬¿ÉÓÃPOLYRATEƒÈµÄVRC-VTST

ÆäʵÎÒ¶Ôʲô½ÐÎÞÊÆÀݲ»ÊǺÜÇå³þ£¬Äܲ»ÄܽâÊÍÏÂ
¾²¾²µÄ¾ÍºÃ
3Â¥2013-01-06 22:43:05
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

arsc

½ð³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

ÒýÓûØÌû:
3Â¥: Originally posted by cj³Â½¿ at 2013-01-06 22:43:05
ÆäʵÎÒ¶Ôʲô½ÐÎÞÊÆÀݲ»ÊǺÜÇå³þ£¬Äܲ»ÄܽâÊÍÏÂ...

ÄãÔÚPOLYRATEµÄÑu×÷Ý”ÈëÎļþ•rÐèÒªÓ‹ËãENESADß@‚€”µ£¬Èç¹ûß@‚€”µÊÇ0»òÕßÊÇØ“”µ£¬ÄÇüNÄãµÄ»¯ŒW·´‘ª¾ÍÊÇÎÞÊÆÀÝ¡£

ENESAD = Electronic energy of Transition State - Sum of electronic energies of all of your reactants
(You don't need to add zero-point energy corrections)
4Â¥2013-01-07 08:53:26
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

cj³Â½¿

Í­³æ (СÓÐÃûÆø)

ÎÒÖªµÀ£¬µ«ÊÇ·´Ó¦Èç¹û´æÔÚǰÇý¸´ºÏÎ¹ý¶É̬µÄÄÜÁ¿´óÓÚǰÇý¸´ºÏÎÕâËãÊÇÎÞÊÆÀÝ·´Ó¦Âð
¾²¾²µÄ¾ÍºÃ
5Â¥2013-01-07 09:34:44
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

arsc

½ð³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

ÒýÓûØÌû:
5Â¥: Originally posted by cj³Â½¿ at 2013-01-07 09:34:44
ÎÒÖªµÀ£¬µ«ÊÇ·´Ó¦Èç¹û´æÔÚǰÇý¸´ºÏÎ¹ý¶É̬µÄÄÜÁ¿´óÓÚǰÇý¸´ºÏÎÕâËãÊÇÎÞÊÆÀÝ·´Ó¦Âð

ǰòŒÑ}ºÏÎïµÄÄÜÁ¿²»ÊÇ›Q¶¨»¯ŒW·´‘ªÊÇ·ñŸo±Ú‰¾£¬›Q¶¨ÒòËØÊÇENESADÊÇ·ñ0»òÕß< 0¡£¾ÍËãENESAD > 0, ¶øÇ°òŒÑ}ºÏÎïµÄÄÜÁ¿ÓÖµÍì¶REACTANTSµÄENERGY£¬ÄÇüNß@‚€»¯ŒW·´‘ªÒÀÈ»ÊÇÓбډ¾¡£
6Â¥2013-01-07 10:43:58
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÁõСΰ110

ľ³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by arsc at 2013-01-06 15:32:57
ÄÇüNÄãµÄ»¯ŒW·´‘ªÕÒ²»ÕÒµ½ß^¶É‘B?
Èç¹ûÕÒµ½£¬¿ÉÕÕÓÃREACTION PATHµÄVariational Transition State Theory
Èç¹ûÕÒ²»µ½£¬¿ÉÓÃPOLYRATEƒÈµÄVRC-VTST

arsc£¬ÄúºÃ£¬Èç¹û¼ÆËãÒ»¸öÎü¸½¹ý³ÌµÄËÙÂʳ£Êý£¬¸ÃÔõô¼ÆËãÄØ£¿ÒòΪÎü¸½Ã»ÓÐÄÜÀݰ¡¡£¡£¡£ÆÚ´ýÄãµÄ»Ø¸´¡£¡£
ÂýÂýµÄ˼¿¼¡£¡£¡£
7Â¥2014-05-02 19:00:28
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

arsc

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
7Â¥: Originally posted by ÁõСΰ110 at 2014-05-02 19:00:28
arsc£¬ÄúºÃ£¬Èç¹û¼ÆËãÒ»¸öÎü¸½¹ý³ÌµÄËÙÂʳ£Êý£¬¸ÃÔõô¼ÆËãÄØ£¿ÒòΪÎü¸½Ã»ÓÐÄÜÀݰ¡¡£¡£¡£ÆÚ´ýÄãµÄ»Ø¸´¡£¡£...

ÎÒ›]ÓÐËãß^Îü¸½ß^³ÌµÄrate constantsÄØ, ÎÒÖ»ã¿Ëãgas phase reactionsµÄrate constants
8Â¥2014-05-05 12:24:48
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÁõСΰ110

ľ³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
8Â¥: Originally posted by arsc at 2014-05-05 12:24:48
ÎÒ›]ÓÐËãß^Îü¸½ß^³ÌµÄrate constantsÄØ, ÎÒÖ»ã¿Ëãgas phase reactionsµÄrate constants...

ÆäʵÎÒµÄÒâ˼ÊÇ£¬ÆøÌå·Ö×ÓÎü¸½ÔÚ¹ÌÌå±íÃæ½øÐз´Ó¦£¬ÆøÌåÓÉ·Ö×Ó̬µ½Îü¸½Ì¬ µÄÕâÒ»²½ÊÇËٿز½Ö裬¸ÃÔõô¼ÆËãÕâÒ»²½µÄƵÂÊÄØ¡£¡£¡£
ÂýÂýµÄ˼¿¼¡£¡£¡£
9Â¥2014-05-05 15:36:56
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ cj³Â½¿ µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Ò»Ö¾Ô¸±±½»´ó²ÄÁϹ¤³Ì£¬×Ü·Ö358 +4 cs0106 2026-04-01 4/200 2026-04-02 07:42 by ÉÐË®¸óÖ÷
[¿¼ÑÐ] 301Çóµ÷¼Á +12 A_JiXing 2026-04-01 12/600 2026-04-01 22:47 by peike
[¿¼ÑÐ] Ò»Ö¾Ô¸Äϲý´óѧ324Çóµ÷¼Á +12 hanamiko 2026-03-27 12/600 2026-04-01 22:34 by ÔËÆøyunqi
[¿¼ÑÐ] 081200-11408-276ѧ˶Çóµ÷¼Á +5 ´Þwj 2026-03-26 5/250 2026-04-01 22:24 by guanxin1001
[¿¼ÑÐ] Ó¢Ò»Êý¶þÉúÎïÐÅϢѧ287·Ö£¬±¾¿ÆÉúÎï¿ÆÑ§£¬Çóµ÷¼Á +3 ±ÌË®xyz 2026-03-29 4/200 2026-04-01 15:35 by plum
[¿¼ÑÐ] 0856³õÊÔ324·ÖÇóµ÷¼Á +5 ÏëÉÏѧÇóµ÷ 2026-04-01 5/250 2026-04-01 15:28 by ¿¼ÑÐÉϰ¶Ñ½Ò»¶¨Ò
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©¿Æ¼¼´óѧ085601²ÄÁϹ¤³ÌÓ¢Ò»Êý¶þ³õÊÔ×Ü·Ö335Çóµ÷¼Á +5 Ë«ÂíβƦÀϰå2 2026-03-31 5/250 2026-04-01 09:04 by oooqiao
[¿¼ÑÐ] 322Çóµ÷¼Á +4 ìäÙÒXX 2026-03-31 4/200 2026-04-01 08:21 by JourneyLucky
[¿¼ÑÐ] 346Çóµ÷¼Á Ò»Ö¾Ô¸070303Óлú»¯Ñ§ +11 Âܲ·ìÀÇà²Ë 2026-03-28 12/600 2026-03-31 17:54 by xhai2011
[¿¼ÑÐ] 086000µ÷¼Á +5 7901117076 2026-03-26 5/250 2026-03-31 17:45 by 544594351
[¿¼ÑÐ] Çóµ÷¼Á +9 akdhjs 2026-03-31 10/500 2026-03-31 17:14 by zhyzzh
[¿¼ÑÐ] ÇóÊÕÁô +8 1943443204 2026-03-28 8/400 2026-03-31 15:00 by -ÃÔÁË·°¡Â·
[¿¼ÑÐ] Ò»Ö¾Ô¸¹þ¶û±õ¹¤Òµ´óѧ²ÄÁÏÓ뻯¹¤·½Ïò336·Ö +13 ³½ãå5211314 2026-03-26 13/650 2026-03-31 14:37 by ¼Çʱ¾2026
[¿¼ÑÐ] Ó¢Ò»ÊýÒ»×Ü·Ö334Çóµ÷¼Á +4 ³ÂÑôÀ¤ 2026-03-31 4/200 2026-03-31 14:22 by ¼Çʱ¾2026
[¿¼ÑÐ] 0703 »¯Ñ§ Çóµ÷¼Á£¬Ò»Ö¾Ô¸É½¶«´óѧ 342 ·Ö +7 Shern¡ª- 2026-03-28 7/350 2026-03-30 16:31 by nothingͶ¸åÖÐ
[¿¼ÑÐ] 303Çóµ÷¼Á +7 DLkz1314. 2026-03-30 7/350 2026-03-30 16:05 by shuang5186
[¿¼ÑÐ] 348Çóµ÷¼Á +6 СÀÁ³æ²»ÀÁÁË 2026-03-28 6/300 2026-03-30 10:29 by Evan_Liu
[¿¼ÑÐ] 327Çóµ÷¼Á +6 ¼³Òàê» 2026-03-29 6/300 2026-03-29 13:40 by peike
[¿¼ÑÐ] 0856µ÷¼Á +5 ÇóÇóÈÃÎÒÓÐÊé¶Á° 2026-03-26 6/300 2026-03-27 15:12 by caszguilin
[¿¼ÑÐ] µ÷¼ÁÇóÊÕÁô +7 ¹ûÈ»ÓÐÎÒ 2026-03-26 7/350 2026-03-27 00:26 by wxiongid
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û