4. (Orbital energy curves of Fig. 4)
I have two questions. Firstly, about many curves, orbitals energies are "not continuous" at the points V=0. This result seems incorrect and might be due to the degeneracy or avoided crossing of molecular orbital energies at V=0. The authors should show the continuous curves of orbital energies in this figure.
其中“might be due to the degeneracy or avoided crossing of molecular orbital energies at V=0”是什么意思？是指我的计算中哪里出了问题吗？如果是的话，如何去修改参数？
★ zzy870720z(金币+1): 谢谢建议 2011-04-12 08:40:45 zhkg7120(金币+20): thanks a lot! 此外审稿人“due to the degeneracy or avoided crossing of molecular orbital energies at V=0”是什么意思呢？ 2011-04-12 08:41:07
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