A multidimensional semiclassical approach for coupled-coordinate tunneling: Level splitting in α-methyl-β-hydroxyacrolein

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Abstract
A multidimensional semiclassical method is developed for calculating energy‐level splittings in polyatomic molecules due to multiple tunneling motions. The procedure can be easily implemented within standard trajectory simulations and thus allows for full‐dimensional treatment of tunneling in large systems. The method is applied to α‐methyl‐β‐hydroxyacrolein and the calculated ground‐state splitting is in good agreement with the experimental value. This study further demonstrates that facile semiclassical approaches can be used to accurately treat tunneling in many‐atom systems.