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Topological classification of molecules and chemical reactions with a perplectic structure
Physical Review B ( IF 3.7 ) Pub Date : 2020-01-22 , DOI: 10.1103/physrevb.101.045123
Lukas Muechler

In this paper, a topological classification of molecules and their chemical reactions is proposed on a single-particle level. We consider zero-dimensional electronic Hamiltonians in a real-space tight-binding basis with spinless time-reversal symmetry and an additional spatial reflection symmetry. The symmetry gives rise to a perplectic structure and suggests a Z2 invariant in form of a Pfaffian, which can be captured by an entanglement cut. We apply our findings to a class of chemical reactions studied by Woodward and Hoffmann, where a reflection symmetry is preserved along a one-dimensional reaction path and argue that the topological classification should contribute to the rate constants of these reactions. More concretely, we find that a reaction takes place experimentally whenever the reactants and products can be adiabatically deformed into each other, while reactions that require a change of topological invariants have not been observed experimentally.

中文翻译:

分子的拓扑分类和具有纯结构的化学反应

本文提出了分子及其化学反应的拓扑分类。我们在具有无旋转时间反转对称性和附加空间反射对称性的实空间紧密绑定基础上考虑零维电子哈密顿量。对称性导致了一个perplectic结构,并建议ž2Pfaffian形式的不变式,可以通过纠缠切口捕获。我们将我们的发现应用于伍德沃德和霍夫曼研究的一类化学反应中,沿一维反应路径保留了反射对称性,并认为拓扑分类应有助于这些反应的速率常数。更具体地,我们发现,只要反应物和产物可以彼此绝热地变形,就可以通过实验进行反应,而实验中并未观察到需要改变拓扑不变性的反应。
更新日期:2020-01-23
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