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Topological effects for nonsymmetrical configurations: The C2H_2~+ as a case study

机译:非对称配置的拓扑效应:以C2H_2〜+为例

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During the last decade the study of topological effects formed by molecular systems became a routine but it was always carried out for configurations that were limited by symmetry conditions. To be more specific this applied to the Jahn-Teller (JT) effect formed by molecular configurations of planar symmetry [see, e.g., Baer et al., Faraday Discuss. 127, 337 (2004)] and the Renner-Teller effect formed by configurations of axial symmetry [see, e.g., Halasz et al., J. Chem. Phys. 126, 154309 (2007)]. In this article we consider for the first time molecular configurations that avoid any symmetry conditions or, in other words., are characterized by the C_1 point group. We report on a detailed study of topological effects formed by such a molecular system. The study concentrates on both, the two-state (Abelian) case and the multistate (non-Abelian) case. It is shown that the theory that was originally developed to treat topological effects due the JT intersection and also applies for the study of topological effects in the most general case. The study is accompanied with numerical results.
机译:在过去的十年中,由分子系统形成的拓扑效应的研究已成为常规,但总是针对受对称条件限制的构型进行研究。更具体地说,这适用于由平面对称的分子构型形成的Jahn-Teller(JT)效应[参见,例如,Baer等人,Faraday Discuss。 127,337(2004)]和通过轴向对称构型形成的Renner-Teller效应[参见,例如,Halasz等人,J.Chem.Soc.Chem.Soc。,Vol.1,pp.127(2003)]。物理126,154309(2007)]。在本文中,我们将首次考虑避免任何对称条件或换句话说以C_1点组为特征的分子构型。我们报告了由这种分子系统形成的拓扑效应的详细研究。该研究集中于两国(阿贝尔)情况和多国(非阿贝尔)情况。结果表明,该理论最初是为处理JT交集引起的拓扑效应而开发的,并且在最一般的情况下也适用于研究拓扑效应。该研究伴随着数值结果。

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