Assessment of electron–proton correlation functionals for vibrational spectra of shared-proton systems by constrained nuclear-electronic orbital density functional theory
Yang Y, Zhang Y, Yang Y, Xu X. Assessment of electron–proton correlation functionals for vibrational spectra of shared-proton systems by constrained nuclear-electronic orbital density functional theory. The Journal Of Chemical Physics 2024, 161: 244103. PMID: 39713995, DOI: 10.1063/5.0243086.Peer-Reviewed Original ResearchElectron-proton correlation functionalsCNEO-DFTElectron-proton correlationDensity functional theoryProton transferFunctional theoryNuclear-electronic orbital density functional theoryConventional DFTProton transfer modeQuantum chemistry calculationsNuclear quantum effectsCorrelation functionMolecular dynamics simulationsVibrational spectrum calculationsVibrational spectraChemistry calculationsDelocalization effectVibrational modesDynamics simulationsNuclear-electronicDFTQuantum natureEpc17Quantum effectsProton
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