Cis--Trans Rotational Isomerism of Seleno-, Thio-, and Formic Acids and Their Dimers: Chemical Kinetics under Interstellar Conditions

2026/01/22 by Judith Wurmel, John M. Simmie · 1 voice
Physics and Astronomy · #astro-ph.GA #astro-ph.SR

paper · pdf

Abstract

Tunnelling reactions of molecules embedded on cryogenic noble-gas matrices are being used in fundamental studies of how reactivity varies with the nature of the supposedly inert matrix as well as pointers to the chemistry occurring in the interstellar medium on ice-grains. To these ends we present chemical kinetic rate constants for the cis to trans isomerisation of seleno-, thio- and monomeric formic acids and that of their three dimeric species, based on multidimensional calculations in the gas-phase, from 10~K to 300~K as a guide to the matrix reactions.

Citations

• Piecing together formic acid isomerism in dark clouds. Detection of cis-formic acid in TMC-1 and astrochemical modeling
• Software Update: The ORCA Program System—Version 6.0
• Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**
• Trans-cis molecular photoswitching in interstellar Space
• Processing of formic acid-containing ice by heavy and energetic cosmic ray analogues
• Effect of the damping function in dispersion corrected density functional theory
• A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
• Infrared spectroscopy of HCOOH in interstellar ice analogues
• Semiempirical hybrid density functional with perturbative second-order correlation
• The Other Rotamer of Formic Acid, cis-HCOOH1

Discussions

• Cis--Trans Rotational Isomerism of Seleno-, Thio-, and Formic Acids and Their Dimers: Chemical Kinetics under Interstellar Conditions Wurmel et al. arXiv (PCCP) arxiv.org/abs/2601.16115 [bsky, 0 points, 0 comments]

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