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zbc2008

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专业: 无机非金属类光电信息与功

[交流] 请高手看下审稿人的意见是什么意思.谢谢

第一次的审稿意见.
Do you mean double excitations from the 1s electrons? But if the 1s population changes in the transition (Ka,Kb), the lower state possesses ~-1.0 eV more correlation energy than the upper state. If you have neglected this effect it maybe fairly easy to repair it. It would include calculating the 1s2 pair energy for the few lower states,correcting the wavelengths, and perhaps (except? in the most highly ionized cases) re-scaling the f-values (assuming the length form is proportional to dE).

Or do you mean that you exclude double excitations from the valence (n=2) shell? For example,the dynamical correlation 2p2->vd2. These can be energetically important-see for example the paper by Oksuz and Sinanoglu (Phys.Rev.181,54(1969)). If you are excluding either of the two above types,you should provide additional results including these effects to see what energy errors are made by excluding them (say for O I like Krn+).

For f-values,exclusion of either of these effects may not be as critical

这是二审的意见

Your text leaves me with the impression that atoms Be through Ne include just single excitation. One interpretation of that is you do a Dirac-Fock single configuration calculation (I suppose that is N=0 for you) and add single excitations to that. For example for He-like Kr, this would include 1s2 + 1s.

Is that what you are doing? If so, it's unacceptable when you're breaking the K shell. There is ~1.0 eV in that shell which contributes directly to the energy differences of interest to you. For example (He-like) 1s2 -> vp2 supplies about 0.5 eV of the 1.0 eV. Is that present for you for B-like to Ne-like krypton?

If we agree on what you actually did, then you need to replace "single excitation" with something more accurate (would this be an n=1 level calculation?)

希望某位高手解释下这个意见是什么意思.有没有好的方法解决.谢谢你在百忙中看这条消息

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