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Updated: Jul 2, 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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在一氧化碳中振动能量转移的量子古典速率系数数据集基于高度准确的潜在能量表面数据集

Qizhen Hong1, Loriano Storchi2, Cecilia Coletti2

  • 1State Key Laboratory of High Temperature Gas Dynamics, Institute of Mechanics, Chinese Academy of Sciences, 100190 Beijing, China.

The Journal of chemical physics
|February 27, 2024
PubMed
概括

对一氧化碳 (CO) +CO碰撞的新潜在能量表面 (PES) 提高了准确性和计算效率. 这种合并的PES精确地模拟了振动能量传递和速率系数,这对于高温应用至关重要.

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In situ FTIR Spectroscopy as a Tool for Investigation of Gas/Solid Interaction: Water-Enhanced CO2 Adsorption in UiO-66 Metal-Organic Framework11:38

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相关概念视频

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IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

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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Bond energy is the energy required to break a bond homolytically. These values are usually expressed in units of kcal/mol or kJ/mol and are referred to as bond dissociation energies when given for specific bonds or average bond energies when indicated for a given type of bond over many compounds. Firstly, the bond dissociation energy for a single bond is weaker than that of a double bond, which in turn is weaker than that of a triple bond. Secondly, hydrogen forms relatively strong bonds with...
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Energy Diagrams, Transition States, and Intermediates

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