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Augmented Hückel molecular orbital model of π‐electron systems: from topology to metric. II. Hydrocarbon and carbon molecules
Journal of Physical Organic Chemistry ( IF 1.8 ) Pub Date : 2020-11-03 , DOI: 10.1002/poc.4153
Leszek Z. Stolarczyk 1 , T. Marek Krygowski 1
Affiliation  

In the previous paper (paper I, this issue), we described in detail the augmented Hückel molecular orbital (AugHMO) model of the π‐electron systems and its computational realizations: the Hückel‐Su‐Schrieffer‐Heeger (HSSH) method and the Hückel‐Longuet‐Higgins‐Salem (HLHS) method. This methodology transforms the topological data (corresponding to the topological matrix of the HMO model) into the “metric output”—the equilibrium bond lengths of a given molecule.

中文翻译:

π电子系统的增强Hückel分子轨道模型:从拓扑到度量。二。碳氢化合物和碳分子

在上一篇论文(本期第一篇论文)中,我们详细描述了π电子系统的增强Hückel分子轨道(AugHMO)模型及其计算实现:Hü​​ckel-Su-Schrieffer-Heeger(HSSH)方法和Hückel-Longuet-Higgins-Salem(HLHS)方法。这种方法将拓扑数据(对应于HMO模型的拓扑矩阵)转换为“度量输出”,即给定分子的平衡键长。
更新日期:2020-11-03
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