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