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32587305

金虫 (小有名气)


[交流] 【求助】我文章的审稿意见中有这么一段话,把握不准,请大家给看看。

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我的审稿意见中有这么一段话
authors correctly report that all the efficient channels lie below reactant energies. It means that, according to the gas phase experiment carried out at relatively low pressure and with very high reaction coefficients, all these reactions take place at constant energy and angular momentum. Therefore many (I would say all) of the observed branching ratios plausibly derive from dynamical effects which may drastically deviate from the zero-kelvin (zero-momentum) conditions outlined by authors. Therefore they should report a brief comment about the actual (although not sever) limitations in the comparison of their results with the experimental ones. In other words I would be a bit more careful in describing the apparent discrepancy of PC-PE relative efficiency as a result of problems in the experiments.......
我大概的理解是要让我进行实验和计算条件的对比。
Therefore they should report a brief comment about the actual (although not sever) limitations in the comparison of their results with the experimental ones.
那这个部分
Therefore many (I would say all) of the observed branching ratios plausibly derive from dynamical effects which may drastically deviate from the zero-kelvin (zero-momentum) conditions outlined by authors.
是不是说我们提供的实验条件是在零开尔文(零动量),也就是绝对零度的条件下进行的。我的输出文件显示是在298.15k的条件下进行的。
而且是用了从头算和密度泛函两种方法算的。
理不清头绪,到底是想让我做什么???
各位帮帮忙,好头疼。
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boylc789

木虫 (著名写手)


32587305(金币+2):我大致理解是这个意思,只是不知道零开尔文放在这里是什么意思。理论和实验都没有用到啊。 2010-12-29 11:22:11
32587305(金币+1): 2011-04-25 22:20:12
引用回帖:
Originally posted by 32587305 at 2010-12-28 18:15:43:
Sample Text
我的审稿意见中有这么一段话
authors correctly report that all the efficient channels lie below reactant energies. It means that, according to the gas phase ...

应该是让你做一个真实体系的和实验比较下
2楼2010-12-28 22:55:08
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boylc789

木虫 (著名写手)


32587305(金币+5):谢谢,终于弄明白了。 2011-01-04 16:57:15
32587305(金币+1): 2011-04-25 22:20:19
引用回帖:
Originally posted by boylc789 at 2010-12-28 22:55:08:

应该是让你做一个真实体系的和实验比较下

电子能的计算是在0K下算的,做了freq才能得到热力学数据
3楼2011-01-03 17:27:22
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tiechong

金虫 (著名写手)


32587305(金币+1): 2011-04-25 22:20:23
看的好晕, 难道是在说零点能
4楼2011-01-11 11:09:40
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