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Citation: Donghui Wei, Fangjing Mu, Xinghua Wang. 休克尔分子轨道法处理萘的π键键级的释疑[J]. University Chemistry, ;2021, 36(12): 210604. doi: 10.3866/PKU.DXHX202106047 shu

休克尔分子轨道法处理萘的π键键级的释疑

College of Chemistry, Zhengzhou University, Zhengzhou 450001, China

Corresponding author: Donghui Wei, donghuiwei@zzu.edu.cn
Received Date: 21 June 2021

一般来说，共轭体系的π键键级越大则其键长越短。然而，休克尔分子轨道（HMO）法计算出部分萘的π键键级与实验测得的键长数值并不相符，因此不少同学质疑HMO法计算的准确性。本文运用从头算Hartree-Fock （HF）方法和尝试加入校正因子的HMO法得到了更合理的萘等并环π键键级，并通过比较使学生进一步理解HMO法的误差来源。
- HMO method,
- Ab initio calculations,
- π bond orders,
- Bond length
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