An ab initio study of tunneling splittings in the water dimer |
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Authors: | Watanabe Yumiko Taketsugu Tetsuya Wales David J |
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Affiliation: | Department of Chemistry, Ochanomizu University, Bunkyo-ku, Tokyo 112-8610, Japan. |
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Abstract: | Tunneling splittings in the water dimer have been determined by the semiclassical WKB method, based on pathways characterized at the computational level of second-order M?ller-Plesset (MP2) theory with basis sets of aug-cc-pVTZ quality. This calculation takes into account all three acceptor tunneling, donor-acceptor interchange, and bifurcation tunneling rearrangements of the water dimer. The tunneling splittings were evaluated as 7.73 cm(-1) (large splitting) and 0.42 cm(-1) (small splitting), which are in good agreement with the corresponding experimental values of 11.18 cm(-1) and 0.70 cm(-1), respectively. |
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