Determination of oscillation amplitudes and force constants in hydrogen-bonded dimers from nuclear quadrupole hyperfine coupling constants

Abstract

A method has been developed for determining oscillation amplitudes for subunits HA in the hydrogen-bonded dimers B⋯HA, where HA = HCN, HCl or HBr and B is one of a series of molecules, from analysis of the nuclear quadrupole hyperfine structure arising from a nucleus in HA. The amplitudes have been used to obtain the force constants k_ββ governing the oscillation of the HA subunit and the corresponding hydrogen-bond bending wavenumbers _B. The results for the series B⋯HC¹⁴N are as follows: [graphic omitted] Similar results are presented for the series B⋯H³⁵Cl and B⋯H⁷⁹Br.