Theoretical vibrational investigation of hydrogen-bonded complexes: Application to ClH⋯NH3, ClH⋯NH2CH3, and BrH⋯NH3

Y. Bouteiller, C. Mijoule, A. Karpfen, H. Lischka, P. Schuster

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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 languageEnglish
Pages (from-to)4464-4466
Number of pages3
JournalJournal of physical chemistry
Issue number17
StatePublished - 1987

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