Dissociation energy of the HCN⋯HF dimer
Chemical Physics Letters(2020)
摘要
•Discrepancy in experimental gas-phase dissociation energies resolved by computation.•Computed anharmonic vibrational frequencies closely match experimental fundamentals.•Computed vibrationally corrected geometry and dipole moment match experimental data.
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关键词
Dissociation energy,Hydrogen bonded dimer,Theory-experiment benchmarking,Second order vibrational perturbation theory
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