Abstract
Previously reported ab initio calculations at the SCF and SCF + CI level are used for the infrared vibrational study of three closely related X-H⋯Y (X = Cl, Br; Y = NH3, NH2CH3) hydrogen-bonded complexes. The force constants are computed up to the fourth order by means of a numerical procedure. A variational method, suitable in the case of strong coupling between two vibrations, is used to compute the vXH and vXH⋯Y stretching modes as well as the corresponding deuteriated modes for the three complexes.
| Original language | English |
|---|---|
| Pages (from-to) | 4464-4466 |
| Number of pages | 3 |
| Journal | Journal of physical chemistry |
| Volume | 91 |
| Issue number | 17 |
| DOIs | |
| State | Published - 1987 |
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Bouteiller, Y., Mijoule, C., Karpfen, A., Lischka, H., & Schuster, P. (1987). Theoretical vibrational investigation of hydrogen-bonded complexes: Application to ClH⋯NH3, ClH⋯NH2CH3, and BrH⋯NH3. Journal of physical chemistry, 91(17), 4464-4466. https://doi.org/10.1021/j100301a009