ABSTRACT

Experimental and theoretical studies of HXeI and HXeH molecules in Ar, Kr, and xenon matrices ar given. HXeI exhibits the H–Xe stretching bands at 1238.0 and 1239.0 cm−1 in Ar and Kr matrices, severally, that ar blue-shifted from the HXeI band ascertained in an exceedingly xenon matrix (1193 cm−1) by forty five and forty six cm−1. These shifts ar larger than those ascertained antecedently for HXeCl (27 and sixteen cm−1) and HXeBr (37 and twenty three cm−1); therefore, the matrix impact is stronger for fewer stable molecules. The results for HXeI ar qualitatively completely different from all previous results on noble-gas hydrides with relevancy the frequency order between Ar and Kr matrices. For antecedently studied HXeCl, HXeBr, and HXeCCH, the H–Xe stretching frequency is dependably (by >10 cm−1) higher in an exceedinglyn Ar matrix than in a Kr matrix. In distinction, the H–Xe stretching frequency of HXeI in an exceedinglyn Ar matrix is slightly under that in a Kr matrix. HXeH absorbs in Ar and Kr matrices at 1203.2 and 1192.1 cm−1 (the stronger band for a Kr matrix), severally. These bands ar blue-shifted from the stronger band of HXeH in an exceedingly xenon
matrix (1166 cm−1) by thirty seven and twenty six cm−1, and this frequency order is that the same as ascertained for HXeCl, HXeBr, and HXeCCH however completely different from HXeI. this hybrid quantum-classical simulations with success describe the most experimental findings. For HXeI within the 〈110〉 (double substitution) web site, the order of the H–Xe stretching frequencies (ν(Xe) < ν(Ar) < ν(Kr)) is in unison with the experimental observations, and conjointly the frequency shifts in Ar and Kr matrices from a xenon matrix ar well foreseen (30 and thirty four cm−1). each within the theory and experiment, the order of the H–Xe stretching frequencies differs from the case of HXeCl, that suggests the adequate theoretical description of the matrix impact. For HXeH within the 〈100〉 (single substitution) web site, the order of the frequencies is ν(Xe) < ν(Kr) < ν(Ar), that conjointly agrees with the experiments. The calculated frequency shifts for HXeH in Ar and Kr matrices with relevancy a xenon matrix (36 and twenty three cm−1) ar in an exceedingly sensible agreement with the experiments. this calculations predict a rise of the H–Xe stretching frequencies within the noble-gas matrices with relevancy vacuum.