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标题: 有关“吸收和发射光谱TDDFT计算”的审稿意见的疑惑 [打印本页]

作者
Author:
xzxueren    时间: 2015-12-30 23:22
标题: 有关“吸收和发射光谱TDDFT计算”的审稿意见的疑惑
最近投了篇稿子,做的是荧光探针分子垂直吸收和发射光谱TDDFT理论计算。审稿意见中有一条如下,有点迷惑,特请教大家。

3) When the absorption spectra is calculated usually it is ignored the vibronic substructure of electronic levels. In other words the energy of so-called 0->0 transition is calculated, which not always correspond to maxima of first absorption band observed in the experiment. It may happens that the absorption maxima correspond to e.g. 0->1 or even 0->2 transition. If the latter one is true then comparison of calculated and measured spectra is less accurate. Author should check this and mention in the manuscript.

我们知道通常TDDFT算的是垂直吸收和发射,与实验的最大吸收和发射近似对应,这类文章也很多。当然如果要更直接的去比较,最好算0->0跃迁能。我计算的是垂直跃迁能,但根据上面的审稿意见,似乎要判断到底是0->0,还是0->1或0->2跃迁?难道要去算振动分辨的电子光谱(Vibrationally-resolved electronic spectra)吗?有点迷惑,特请教大家。
我的文章中并没特别说明计算的是垂直跃迁能,我理解是不是审稿人当做计算的0-0跃迁能了,所以要我核实下,在文中说明下?

作者
Author:
sobereva    时间: 2015-12-31 00:56
审稿人也没说清楚。和0-0也联系不到一起去
应该明确说一下算的是垂直跃迁能,不是绝热,也不是0-0
作者
Author:
xzxueren    时间: 2015-12-31 11:35
多谢sobereva




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