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鱼落凡间6016

木虫 (小有名气)

[求助] 吸附问题

分子吸附问题:文献显示吸附后碳碳键为单键,但我做出来却是双键,感觉自己做吸附时的操作有问题,如下图,求指点

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emilyoyang

木虫 (正式写手)

【答案】应助回帖

★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感谢参与,应助指数 +1
鱼落凡间6016: 金币+10, ★★★很有帮助, only display problem? I have corrected the display style of the bond, now it is shown as single bond. But I think I must evaluate the charge density difference like you say. Thank you ! 2013-04-16 14:44:35
this may be just a display problem,  we fail to distinguish a single or double  bond from direct visualization. i suggest u evaluate the charge density difference to characterize the  single or double  bond.
2楼2013-04-16 12:17:47
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鱼落凡间6016

木虫 (小有名气)

引用回帖:
2楼: Originally posted by emilyoyang at 2013-04-16 12:17:47
this may be just a display problem,  we fail to distinguish a single or double  bond from direct visualization. i suggest u evaluate the charge density difference to characterize the  single or doubl ...

only display problem? I have corrected the display style of the bond, now it is shown as single bond. But I think I must evaluate the charge density difference like you say. Thank you !
3楼2013-04-16 14:45:04
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wuping5280

铁虫 (初入文坛)

我以前算高斯的时候经常出现这种问题,写文章的时候自己改下就行了
4楼2013-04-19 11:10:27
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鱼落凡间6016

木虫 (小有名气)

引用回帖:
4楼: Originally posted by wuping5280 at 2013-04-19 11:10:27
我以前算高斯的时候经常出现这种问题,写文章的时候自己改下就行了

把键的类型改了?也就是说是显示的问题?
5楼2013-04-22 08:39:37
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wuping5280

铁虫 (初入文坛)

是的,显示的问题,直接忽略

» 本帖已获得的红花(最新10朵)

6楼2013-04-22 08:55:09
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鱼落凡间6016

木虫 (小有名气)

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引用回帖:
6楼: Originally posted by wuping5280 at 2013-04-22 08:55:09
是的,显示的问题,直接忽略

非常有用~谢谢您~
7楼2013-04-22 09:14:04
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