title: An ab initio study of tunneling splittings in the water trimer.
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).
authors.affiliation: Department of Chemistry, Ochanomizu University, Bunkyo-ku, Tokyo 112-8610, Japan.
authors.forename: Mariko
authors.initials: M
authors.lastname: Takahashi
authors.forename: Yumiko
authors.initials: Y
authors.lastname: Watanabe
authors.forename: Tetsuya
authors.initials: T
authors.lastname: Taketsugu
authors.forename: David J
authors.initials: DJ
authors.lastname: Wales