有关“吸收和发射光谱TDDFT计算”的审稿意见的疑惑

xzxueren

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？

sobereva

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

xzxueren

多谢sobereva