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- W2022227972 abstract "Abstract Optimal structures, interaction energies and harmonic vibrational frequencies of the (H 2 O) 2 ⋯HX, HX=H 2 , HF, HCl, HBr, and (H 2 O) 2 ⋯CIF ternary complexes have been determined from the supermolecular MP4 and CCSD(T) calculations with the aug-cc-pVDZ and the aug-cc-pVTZ basis sets. We located three low-energy configurations on the potential energy surface corresponding to H-bonded cyclic complexes and one linear structure in the case of (H 2 O) 2 ⋯CIF and (H 2 O) 2 ⋯H 2 . The tunneling motion of the water molecule across the plane of the heavy atom ring was studied. The contribution of the three-body term represents as much as 24% for (H 2 O) 2 ⋯HBr and the smallest value of 5% for (H 2 O) 2 ⋯H 2 of the total CCSD(T) interaction energy. The nonadditivity originates mainly from the induction effect." @default.
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- W2022227972 date "2003-01-01" @default.
- W2022227972 modified "2023-10-16" @default.
- W2022227972 title "The nonadditive effects in the mixed trimers composed of the water dimer and diatomics H2, HF, HCl, HBr, and ClF" @default.
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- W2022227972 doi "https://doi.org/10.1016/s0009-2614(02)01948-6" @default.
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