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Updated: Aug 16, 2026

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
Published on: May 27, 2018
An ab initio study of tunneling splittings in the water trimer
Mariko Takahashi1, Yumiko Watanabe, Tetsuya Taketsugu
1Department of Chemistry, Ochanomizu University, Bunkyo-ku, Tokyo 112-8610, Japan.
Abstract:
Tunneling splittings in the water trimer have been determined by the semiclassical WKB method, based on pathways characterized at the computational level of second-order Møller-Plesset theory with basis sets of aug-cc-pVTZ quality. This calculation takes into account the single-flip and bifurcation tunneling rearrangements of the water trimer. The predicted splittings are 37.93 cm(-1) for the flip and 6.50x10(-3) cm(-1) for bifurcation, which agree quite well with the corresponding experimental values of 43.52 cm(-1) and 9.63x10(-3) cm(-1).
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