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The intramolecular vibrational relaxation dynamics of formic acid and itsdeuterated isotopologues is simulated on the full-dimensional potential energysurface of Richter and Carbonniere [F. Richter and P. Carbonniere, J. Chem.Phys., 148, 064303 (2018)] using the Heidelberg MCTDH package. Mode couplingswith the torsion coordinate capturing most of the trans-cis isomerisation areidentified in the dynamics of artificially excited vibrational mode overtones.The C-O stretch bright vibrational mode is coupled to the out-of-the planetorsion mode in HCOOH, where this coupling could be exploited for laser-inducedtrans-to-cis isomerisation. Strong isotopic effects are observed: deuterationof the hydroxyl group, i.e., in HCOOD and DCOOD, destroys the C-O stretch totorsion mode coupling whereas in DCOOH, little to no effect is observed.

Intramolecular Vibrational Redistribution in Formic Acid and its Deuterated Forms