Investigation of terahertz vibration-rotation tunneling spectra for the water octamer

J Phys Chem A. 2013 Aug 15;117(32):6960-6. doi: 10.1021/jp311306a. Epub 2013 Jan 17.

Abstract

We report a combined theoretical and experimental study of the water octamer-h16. The calculations used the ring-polymer instanton method to compute tunnelling paths and splittings in full dimensionality. The experiments measured extensive high resolution spectra near 1.4 THz, for which isotope dilution experiments and group theoretical analysis support assignment to the octamer. Transitions appear as singlets, consistent with the instanton paths, which involve the breakage of two hydrogen-bonds and thus give tunneling splittings below experimental resolution.