On the vibrations of formic acid predicted from first principles. Issue 46 (17th November 2022)

• Record Type: Journal Article
• Authors: Kelemen, Anna Klára; Luber, Sandra
• Is Part Of: Physical chemistry chemical physics. Volume 24:Issue 46(2022)
• Page Start: 28109
• Page End: 28120
• Publication Date: 2022-11-17
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d2cp04417j
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : In this article, we review recent first principles, anharmonic studies on the molecular vibrations of gaseous formic acid in its monomer form. Abstract : 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.