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在电离后对cis-和trans-formic酸的光谱进行研究

A Gloriod¹, M Mogren Al-Mogren², M Hochlaf¹

¹Université Gustave Eiffel, COSYS/IMSE, 5 Bd Descartes, 77454 Champs sur Marne, France. majdi.hochlaf@univ-eiffel.fr.

Physical chemistry chemical physics : PCCP

|November 18, 2025

概括

计算化学方法揭示了cis-和变形酸酸 (HCOOH+) 中的复杂电子结构. 振动性合物显著影响它们的行为,影响光谱分配和动态.

科学领域:

物理化学物理化学
量子化学是一个量子化学.
频谱学是一种光谱学.

背景情况:

酸 (HCOOH) 和它的离子 (HCOOH+) 是大气和星际化学中的基本分子.
了解它们的电子状态和动态对于解释实验光谱和在各种环境中识别这些物种至关重要.

研究的目的:

研究中性HCOOH及其 cis-和 trans-HCOOH+离子的电子状态和潜在能量表面.
阐明振动合在HCOOH+电子结构和光谱特性中的作用.
为了重新分配实验光电子光谱,并预测HCOOH及其离子的新光谱数据.

主要方法:

采用了后哈特里-福克方法和时间依赖密度函数理论 (DFT).
由于电离子的复杂电子性质,采用了多配置方法.
计算了平衡结构,振动频率和潜在能量表面.

主要成果:

该研究揭示了 cis-和 trans-HCOOH+ 中的复杂电子结构,这是由于显著的振动合.
计算结果有助于重新分配H I光电子和跨-HCOOH的值光电子光谱.
复杂的振动特征和偏离性被归因于离子双重状态之间的合.

结论:

振动性合对于理解HCOOH+的电子状态和动态至关重要.
这些发现为新的实验提供了基础,以探测这些合并改善国家对国家动态的理解.
这项工作有助于在实验室,天体物理和行星大气环境中识别HCOOH +.

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