谢谢SOB！那我试着去做一下过渡态的搜索。多谢多谢！ 作者Author: xylz6188 时间: 2018-1-13 14:18
在这找到的，感觉解释得还不错。 https://www.researchgate.net/pos ... icals_on_Gauss_view
There are several ways to have "one more electron", depending on the atoms involved. For example, say the original system is neutral with charge=0 and multiplicity=1.
(1) If you only add 1 more electron to the system, it is not a neutral system anymore, with one more electron than the protons, so it carries a -1 charge; the new electron is not paired, so the multiplicity is 2.
(2) If the system lose one H+ (proton), the system is also not neutral anymore, also with one more electron than the protons, so it carries a -1 charge. However, no electron is lost, so all the electrons are still paired, and the multiplicity stays 1.
(3) If the system lose one H (radical), the system loses both a proton and an electron. So the number of electron and protons are the same and there is no net charge (0). However, one electron is lost so there is an unpaired electron, and the multiplicity is 2.