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- W2018949319 abstract "Abstract Energy level expressions are derived for the hydrogen-bonded water dimer complex and some of its deuterated species, using a previously reported internal-axis-method-like formalism developed for high barrier tunneling problems involving several large-amplitude motions. First, the feasibility of various tunneling motions is considered, using a potential surface given by D. F. Coker and R. O. Watts ( J. Phys. Chem. 91 , 2513–2518 (1987)), and three main tunneling paths for (H 2 O) 2 are chosen. We assume that the most feasible path corresponds to a 180° rotation of the acceptor monomer; that the next most feasible path corresponds to a geared-type rotation of the two monomers, leading to an exchange of donor and acceptor monomer roles; and that the third most feasible path corresponds to an exchange of donor hydrogen atoms in the hydrogen bond, accompanied by an umbrella motion of the acceptor monomer. As the second step, the J and K dependence of the purely vibrational tunneling splittings, which arises in the IAM-like formalism because angular momentum is generated during the tunneling motions, is taken into account by computing sets of angles χ, θ, φ for Wigner D ( J ) ( χ , θ , φ ) K , K ′ expressions appearing as factors in the vibrational tunneling matrix elements. Symmetry relations determined for the angles χ, θ, φ greatly simplify the calculations. Finally, the Hamiltonian matrix is set up and diagonalized to obtain the desired energy level expressions (used without proof in an earlier paper treating observed microwave transitions of (H 2 O) 2 ). The J and K dependence of the tunneling splittings arising from the presence of rotational terms in the effective Hamiltonian operator is also discussed, but only for the most symmetric species (H 2 O) 2 and (D 2 O) 2 ." @default.
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- W2018949319 title "Tunneling splittings in the water dimer: Further development of the theory" @default.
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- W2018949319 doi "https://doi.org/10.1016/0022-2852(88)90286-x" @default.
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