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The ring-polymer instanton approach is applied to compute the ground-statetunnelling splitting of four isotopomers of the formic acid dimer using theaccurate PES of Qu and Bowman [Phys. Chem. Chem. Phys., 2016, 18, 24835]. Aswell as performing the calculations in full dimensionality, we apply areduced-dimensionality approach to study how the results converge assuccessively more degrees of freedom are included. The instanton approximationcompares well to exact quantum results where they are available but shows thatnearly all the modes are required to quantitatively obtain the tunnellingsplitting. The full-dimensional instanton calculation reproduces theexperimental results, with an error of only about 20 percent.

Full- and reduced-dimensionality instanton calculations of the tunnelling splitting in the formic acid dimer