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Citation: Yichi Zhang, Hua Hou, Baoshan Wang. 一种改进的休克尔分子轨道模型预测纯碳环分子稳定结构[J]. University Chemistry, ;2022, 37(1): 210403. doi: 10.3866/PKU.DXHX202104033 shu

一种改进的休克尔分子轨道模型预测纯碳环分子稳定结构

College of Chemistry and Molecular Sciences, Wuhan University, Wuhan 430072, China

Corresponding author: Baoshan Wang, baoshan@whu.edu.cn
Received Date: 13 April 2021

针对休克尔分子轨道（HMO）理论中只考虑相邻原子轨道相互作用的缺点，提出了一种改进的HMO模型，明确考虑间位碳原子共振积分，采用对称性匹配的分子轨道，得到了π共轭体系的能级公式，发现分子对称性降低可产生额外稳定化能，从而正确解释了纯碳环C_2n分子稳定结构中键角交替变化规律，为理解二级Jahn-Teller效应提供了新思路。
- Hückel molecular orbital theory,
- Resonance integral,
- Carbon ring,
- Symmetry,
- Energy level
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