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On the vibrations of formic acid predicted from first principles
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2022-11-17 , DOI: 10.1039/d2cp04417j
Anna Klára Kelemen 1 , Sandra Luber 1
Affiliation  

In this article, we review recent first principles, anharmonic studies on the molecular vibrations of gaseous formic acid in its monomer form. Transitions identified as fundamentals for both cis- and trans form reported in these studies are collected and supported by results from high-resolution experiments. Attention is given to the effect of coordinate coupling on the convergence of the computed vibrational states.

中文翻译:


从第一原理预测甲酸的振动



在本文中,我们回顾了最近的第一原理,即单体形式的气态甲酸分子振动的非谐研究。这些研究中报告的被确定为顺式反式形式基础的转变是由高分辨率实验结果收集和支持的。注意坐标耦合对计算振动状态收敛的影响。
更新日期:2022-11-17
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