Rearrangements of Water Dimer and Hexamer

Details Rearrangements of Water Dimer and Hexamer Rearrangements of Water Dimer and Hexamer

1998-10-16

arxiv.org/abs/physics/9810031v1

Physics

Atomic and Molecular Clusters

26 pages, 12 figures. Paper prepared in October 1996 for "Theory of Atomic and Molecular Physics" edited by Julius Jelliek, wh

Scientific paper

Rearrangement mechanisms of the water dimer and the cage form of the water hexamer are examined theoretically with particular reference to tunneling splittings and spectroscopy. The three lowest barrier rearrangements of the water dimer are characterized by {\it ab initio} methods and compared with the results of previous constrained calculations. The acceptor-tunneling pathway does not proceed via a direct rotation around the $C_2$ axis of the acceptor, but rather via relatively asynchronous rotation of the donor about the hydrogen bond and an associated `wag' of the acceptor. Rearrangements between different cage isomers of the water hexamer are studied for two empirical potentials. The experimentally observed triplet splittings may be the result of flip and bifurcation rearrangements of the two single-donor, single-acceptor monomers. Two-dimensional quantum calculations of the nuclear dynamics suggest that delocalization over more than one cage isomer may occur, especially in excited states.

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