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• W2069187964 abstract "The clamped-coordinate diffusion quantum Monte Carlo technique for the calculation of quasiadiabatic channels and transition-state energies is presented. Calculations are carried out for the hydrogen-bond exchange isomerization reaction in (HF)2 using an analytical, complete six-dimensional potential hypersurface, which agrees with available experiments. The anharmonic zero-point energy contribution amounts to about 30% (100 cm−1) of the isomerization barrier in a very tight transition state and shows an inverse deuterium isotope effect, contrary to a standard harmonic calculation. The effects of promoting and inhibiting modes are discussed and found to agree with experiment." @default.
• W2069187964 created "2016-06-24" @default.
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• W2069187964 date "1991-08-01" @default.
• W2069187964 modified "2023-10-03" @default.
• W2069187964 title "Quasiadiabatic channels and effective transition-state barriers for the disrotatory in-plane hydrogen-bond exchange motion in (HF)2" @default.
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• W2069187964 doi "https://doi.org/10.1016/0009-2614(91)80048-3" @default.
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