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Updated: Jul 23, 2025

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

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通过使用改进的罗森-莫尔斯电位,精确估计二原子分子的振动能量

M Abu-Shady1, E M Khokha2

  • 1Department of Mathematics and Computer Science, Faculty of Science, Menoufia University, Shibin El Kom, 32511, Menoufia, Egypt.

Scientific reports
|July 18, 2023
PubMed
概括

本研究提出了新的解决方案,用于D维的施罗丁格方程使用分数导数和改进的罗森-莫尔斯潜力. 分数顺序显著影响二原子分子的振动能量水平,改善对实验数据的匹配.

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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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