Symmetry and degeneracy manifolds in Jahn-Teller molecules

被引:0
|
作者
Mead, C. A. [1 ,2 ]
机构
[1] 92 Bartram Rd, Savannah, GA 31411 USA
[2] Univ Minnesota, Emeritus Chem & Chem Phys, Minneapolis, MN 55455 USA
关键词
CONICAL INTERSECTIONS; GEOMETRIC PHASE;
D O I
10.1088/1742-6596/428/1/012007
中图分类号
O69 [应用化学];
学科分类号
081704 ;
摘要
We consider problems in dealing with molecular systems of n identical nuclei. One problem is that of finding suitable internal coordinates. For n <= 4, these can be simply the internuclear distances. For n > 4, it is shown that, with perhaps one exception, there is no internal coordinate system that treats all nuclei equivalently. We also consder the properties of conical intersections between two Born-Oppenheimer electronic energy surfaces, in particular the problem of identifying the two coordinates that remove the degeneracy to first order in the near neighborhoods of symmetry manifolds.
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页数:11
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