Anharmonic Vibrational Spectrum and Experimental Matrix Isolation Study of Thioformic Acid Conformers—Potential Candidates for Molecular Cloud and Solar System Observations?

Abstract

Abstract Thioformic acid (TFA) is the sulfur analog of formic acid, the simplest organic acid. It has three analogs, HCOSH, HCSOH, and HCSSH, each of them having two rotational isomeric (rotameric) forms: trans and cis where the trans form is energetically more stable. In this article, we study computational energetics and anharmonic vibrational spectrum of TFA, including overtone and combination vibrations. We also studied experimental photoisomerization and photodecomposition channels of HCOSH molecules with different wavelengths. We suggest that TFA is a potential sulfur-containing candidate molecule for interstellar and planetary observations and discuss these in light of different radiation environments in space. More generally, we discuss that infrared radiation-driven photoisomerization reactions may be a common phenomenon in such environments and can affect the chemical reaction pathways of organic and other interstellar molecules.