Relative likelihood of encountering conical intersections and avoided intersections on the potential energy surfaces of polyatomic molecules
Relative likelihood of encountering conical intersections and avoided intersections on the potential energy surfaces of polyatomic molecules
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DOI：
10.1103/physreva.68.032501
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发表时间：
2003-09
影响因子：
2.9
通讯作者：
D. Truhlar;C. Mead
中科院分区：
文献类型：
--
作者：
D. Truhlar;C. Mead
我们证明了圆锥形的交叉点更有可能比局部极小的电子能隙。因此，如果沿着沿着通过组态空间的路径遇到非常小的电子能隙，那么它更可能与圆锥形交叉点的邻域相关联，而不是与避开的交叉点相关联。
We prove that conical intersections are much more likely than local minima of the electronic energy gap. Therefore, if one encounters a very small electronic energy gap along a path through configuration space, it is much more likely to be associated with the neighborhood of a conical intersection than with an avoided intersection.