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Intramolecular Vibrational Redistribution in Formic Acid and its Deuterated Forms

par Aerts, Antoine ;Brown, Alex;Gatti, Fabien
Référence The Journal of Chemical Physics
Publication Publié, 2022-06-01

Article révisé par les pairs

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Résumé :

The intramolecular vibrational relaxation dynamics of formic acid and its deuterated isotopologues is simulated on the full-dimensional potential energy surface of Richter and Carbonnière [F. Richter and P. Carbonnière, J. Chem. Phys. 148, 064303 (2018)] using the Heidelberg MCTDH package. We focus on couplings with the torsion vibrational modes close to the trans- cis isomerisation coordinate from the dynamics of artificially excited vibrational mode overtones. The C-O stretch bright vibrational mode is coupled to the out-of-the plane torsion mode in HCOOH, where this coupling could be exploited for laser-induced trans-to- cis isomerisation. Strong isotopic effects are observed: deuteration of the hydroxyl group, i.e., in HCOOD and DCOOD, destroys the C-O stretch to torsion mode coupling whereas in DCOOH, little to no effect is observed.