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- W2026876551 abstract "Intramolecular fundamentals of CO⋅⋅H2O are studied using a combination of diffusion Monte Carlo (DMC), and an adiabatic approximation based on frequency separation between inter- and intramolecular vibrations. Variational treatment in a Morse basis is employed for the stretch excitations. DMC is used to calculate the distribution of intermolecular configurations, and to evaluate the (substantial) influence of intermolecular zero-point motion on intramolecular frequency shifts. The dependence of the potential on intermolecular coordinates was derived with the help of ab initio Moller Plesset perturbation theory calculations." @default.
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- W2026876551 date "1997-10-01" @default.
- W2026876551 modified "2023-09-26" @default.
- W2026876551 title "Intramolecular excitations in the H2O⋅⋅CO complex studied by diffusion Monte Carlo and <i>ab initio</i> calculations" @default.
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- W2026876551 doi "https://doi.org/10.1063/1.474866" @default.
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