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 |
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Pages (from-to) | 4464-4466 |
Number of pages | 3 |
Journal | Journal of physical chemistry |
Volume | 91 |
Issue number | 17 |
DOIs | |
State | Published - 1987 |