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[交流]
【求助】一个反应的自由能垒会不会有可能为一个负值
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我最近研究了一个反应，发现它的过渡态比反应物的吉布斯自由能低，这个反应物是个中间体，想问问怎么回事？我IRC路径分析，也不错，想问问大家这能说明什么问题？多谢 [ Last edited by dongdong3881 on 2009-12-15 at 16:21 ] |
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3楼2009-09-01 20:52:52
yongleli
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2楼2009-09-01 19:09:03
yongleli
木虫 (正式写手)
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4楼2009-09-01 22:28:28
★ ★ ★ ★ ★ ★ ★ ★
xiaoyu888(金币+1):谢谢参与
xiaoyu888(金币+2,VIP+0):谢谢 9-2 08:25
mingdong(金币+5,VIP+0):感谢交流！ 9-2 08:35
xiaoyu888(金币+1):谢谢参与
xiaoyu888(金币+2,VIP+0):谢谢 9-2 08:25
mingdong(金币+5,VIP+0):感谢交流！ 9-2 08:35
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如果过渡态的电子能量比中间体产物都要低的话，irc是怎么进行的呢？ irc沿着过渡态的虚频方向，能量必然是上升的啊？ 你说的是吉布斯自由能低，会不会电子能量是极大值？ CCL邮件组上有这样一个例子 Sent to CCL by: "Andreas Uhe" [andiuhe..gmx.de] Dear CCLers, I hope you can help me explain the following result: Using Gaussian03 I calculated a transition state and the respective energetic minima connected by the transition state (I checked with an IRC calculation). As one expects the electronic energy of the TS is higher than the electronic energy of the minimum. The problem is that this is reversed for the Gibbs free energy obtained by frequency calculations: E Ezpe H G transition state -1624,071411 -1623,310413 -1623,269941 -1623,378578 following minimum -1624,075219 -1623,311174 -1623,270443 -1623,378231 Is there a chemical or physical explanation for this? Or is it an artefact of the calculations? How can I interpret this result? Thanks for your help! Andi -= This is automatically added to each message by the mailing script =- To recover the email address of the author of the message, please change the strange characters on the top line to the @ sign. You can also look up the X-Original-From: line in the mail header. E-mail to subscribers: CHEMISTRY@ccl.net or use: http://www.ccl.net/cgi-bin/ccl/send_ccl_message E-mail to administrators: CHEMISTRY-REQUEST@ccl.net or use http://www.ccl.net/cgi-bin/ccl/send_ccl_message Subscribe/Unsubscribe: http://www.ccl.net/chemistry/sub_unsub.shtml Before posting, check wait time at: http://www.ccl.net Job: http://www.ccl.net/jobs Conferences: http://server.ccl.net/chemistry/announcements/conferences/ Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml If your mail bounces from CCL with 5.7.1 error, check: http://www.ccl.net/spammers.txt RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/ |
5楼2009-09-02 01:55:02
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