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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 63, Number 4
JKCSEZ 63(4)
August 20, 2019 

Ab Initio Studies of Hydrogen Bihalide Anions: Anharmonic Frequencies and Hydrogen-Bond Energies
Byeong Seo Cheong
Hydrogen bihalide anions, Hydrogen-bond complexes, Ab initio methods, Anharmonic frequencies, Hydrogenbond energy
Hydrogen bihalide anions, XHX− (X = F, Cl, and Br) have been studied by high level ab initio methods to determine the molecular structure, vibrational frequencies, and energetics of the anions. All bihalide anions are found to be of linear and symmetric structures, and the calculated bond lengths are consistent with experimental data. The harmonic frequencies exhibit large deviations from the experimental frequencies, suggesting the vibrations of these anions are very anharmonic. Two different approaches, the VSCF and VPT2 methods, are employed to calculate the anharmonic frequencies, and the results are compared with the experimental frequencies. While the ν1 and ν2 frequencies are in reasonable agreement with the experimental values, the ν3 and ν1 + ν3 frequencies still exhibit large deviations. The hydrogen-bond energies and enthalpies are calculated at various levels including the W1BD and G4 composite methods. The hydrogen-bond enthalpies calculated are in good agreement with the experimental values.
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