Department of Chemistry, University of Zurich, CH-8057 Zurich, Switzerland.
Phys Chem Chem Phys. 2022 Nov 30;24(46):28109-28120. doi: 10.1039/d2cp04417j.
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 - and 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.
在本文中,我们回顾了最近关于气态甲酸单体分子振动的第一性原理、非谐研究。这些研究中报道的两种形式的-和-的基频跃迁被收集并得到了高分辨率实验结果的支持。我们还关注了坐标耦合对计算振动态收敛性的影响。