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- W2149274313 abstract "The O−H stretching vibrational overtone spectrum of the water dimer has been calculated with the dimer modeled as two individually vibrating monomer units. Vibrational term values and absorption intensities have been obtained variationally with a computed dipole moment surface and an internal coordinate Hamiltonian, which consists of exact kinetic energy operators within the Born−Oppenheimer approximation of the monomer units. Three-dimensional ab initio potential energy and dipole moment surfaces have been calculated using the internal coordinates of the monomer units using the coupled cluster method including single, double, and perturbative triple excitations [CCSD(T)] with the augmented correlation consistent valence triple ζ basis set (aug-cc-pVTZ). The augmented correlation consistent valence quadruple ζ basis set (aug-cc-pVQZ), counterpoise correction, basis set extrapolation to the complete basis set limit, relativistic corrections, and core and valence electron correlations effects have been included in one-dimensional potential energy surface cuts. The aim is both to investigate the level of ab initio and vibrational calculations necessary to produce accurate results when compared with experiment and to aid the detection of the water dimer under atmospheric conditions." @default.
- W2149274313 created "2016-06-24" @default.
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- W2149274313 date "2008-06-21" @default.
- W2149274313 modified "2023-10-03" @default.
- W2149274313 title "Calculation of the O−H Stretching Vibrational Overtone Spectrum of the Water Dimer" @default.
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- W2149274313 doi "https://doi.org/10.1021/jp800754y" @default.
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