Matches in SemOpenAlex for { <https://semopenalex.org/work/W2022972920> ?p ?o ?g. }
- W2022972920 abstract "The anharmonic vibrational frequencies of FHF− were computed by the vibrational self-consistent-field, configuration-interaction, and second-order perturbation methods with a multiresolution composite potential energy surface generated by the electronic coupled-cluster method with various basis sets. Anharmonic vibrational averaging was performed for the bond length and nuclear magnetic resonance indirect spin-spin coupling constants, where the latter computed by the equation-of-motion coupled-cluster method. The calculations placed the vibrational frequencies at 580 (ν1), 1292 (ν2), 1313 (ν3), 1837 (ν1+ν3), and 1864cm−1 (ν1+ν2), the zero-point H–F bond length (r0) at 1.1539Å, the zero-point one-bond spin-spin coupling constant [J01(HF)] at 124Hz, and the bond dissociation energy (D0) at 43.3kcal∕mol. They agreed excellently with the corresponding experimental values: ν1=583cm−1, ν2=1286cm−1, ν3=1331cm−1, ν1+ν3=1849cm−1, ν1+ν2=1858cm−1, r0=1.1522Å, J01(HF)=124±3Hz, and D0=44.4±1.6kcal∕mol. The vibrationally averaged bond lengths matched closely the experimental values of five excited vibrational states, furnishing a highly dependable basis for correct band assignments. An adiabatic separation of high- (ν3) and low-frequency (ν1) stretching modes was examined and found to explain semiquantitatively the appearance of a ν1 progression on ν3. Our calculations predicted a value of 186Hz for experimentally inaccessible J02(FF)." @default.
- W2022972920 created "2016-06-24" @default.
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- W2022972920 date "2008-06-03" @default.
- W2022972920 modified "2023-10-10" @default.
- W2022972920 title "Anharmonic vibrational frequencies and vibrationally averaged structures and nuclear magnetic resonance parameters of FHF−" @default.
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- W2022972920 doi "https://doi.org/10.1063/1.2933284" @default.
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