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Updated: Jul 18, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Published on: April 8, 2020

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不同电子基准集家族对不和分子振动的精度:一个全面的基准研究

Dhiksha Sharma1, Tapta Kanchan Roy1

  • 1Department of Chemistry and Chemical Sciences, Central University of Jammu, Rahya-Suchani (Bagla), Jammu, J&K 181143 India.

The journal of physical chemistry. A
|August 21, 2023
PubMed
概括

对无振动光谱学的电子基础集进行基准测试,发现中等 (三倍-ξ) 集的准确性有了显著的改善. 较大的基数组提供减少的回报,分散的函数影响准确性和收.

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A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
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