0000000000921699
AUTHOR
Antti Lignell
Anharmonic Vibrational Spectrum and Experimental Matrix Isolation Study of Thioformic Acid Conformers -- Potential Candidates for Molecular Cloud and Solar System Observations?
Thioformic acid (TFA) is the sulfur analog of formic acid, the simplest organic acid. It has three analogues 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 a light of different radiation e…
A study on stabilization of HHeF molecule upon complexation with Xe atoms
In the present work, we computationally study energetic stabilization of HHeF by its complexation with Xe atoms. For the studied HHeF ��� Xen systems ðn ¼ 1–4; 6Þ, we found a large complexation-induced decrease of energy of HHeF with respect to its dissociation into atoms. As a working hypothesis, we assume that this stabilization effect continues for the larger systems (n > 6) as well. This suggests that dissociation of HHeF via the H–He stretching coordinate might be suppressed and its lifetime might be increased by inserting it into large Xe clusters or matrices. 2004 Elsevier B.V. All rights reserved.