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首页> 外文期刊>International Journal of Quantum Chemistry >On the aspect of plane of appearance of Jahn-Teller and Renner-Teller intersections in tetra-atomic system-A case study with HCNO+
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On the aspect of plane of appearance of Jahn-Teller and Renner-Teller intersections in tetra-atomic system-A case study with HCNO+

机译：在杰恩纳克特尔和雷纳克纳克交叉路口的外观方面的方面 - 用HCNO +为例

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摘要

A search for configuration space with well-defined topological (Berry) phases corresponding to Jahn-Teller (JT) conical intersection (CI) and Renner-Teller (RT) parabolic intersection (PI) in the linear tetra-atomic molecular system on introduction of bending demonstrates the interesting aspect that these potential intersections may appear in the molecular plane as well as out of the molecular plane. While understanding this aspect is important for following the class of phenomena led by potential intersections, till date, studies on molecular systems, including pairs such as (C2H2+, HCNH) and (N2H2+, HBNH+), have not been able to clarify the issue. The present article includes calculation of nonadiabatic coupling terms involving four low-lying states of slightly bent HCNO+, a motivated choice of tetra-atomic with all four different atoms, to study this aspect associated with JT-CI and RT-PI in a slightly bent linear system. The plane of appearance of these effects has been advocated to be related to the electronic configuration of the concerned states of the molecular system.
机译：一种搜索具有与Jahn-Teller（JT）锥形交集（CI）和Renner-Teller（RT）和Renner-Teller（RT）抛物线交叉口（PI）的典型拓扑（Berry）阶段进行了配置空间，抛弃线性Tetra-原子分子系统中的抛物线交叉口（PI）。弯曲演示了这些潜在交叉点可以出现在分子平面中以及分子面上的有趣方面。虽然了解这一方面对于遵循潜在交叉路口引起的现象类很重要，但到目前为止，关于分子系统的研究，包括（C2H2 +，HCNH）和（N2H2 +，HBNH +）的对，尚未能够阐明该问题。本文包括计算涉及四种略微弯曲HCNO +的四个低位状态的非等级偶联术语，一种与所有四种不同原子的四种原子的激活选择，以研究与JT-CI和RT-PI相关的这一方面略微弯曲线性系统。倡导这些效果的外观平面与分子系统的相关状态的电子配置有关。

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