Near-infrared spectra of Ba(NO2)2•X2O (X = H,D) at 10 K. A local-mode approach

Abstract

The fundamental and overtone vibrational spectra of Ba(NO2)2•X2O (X=H,D) have been interpreted using the local mode model. The calculated parameters are consistent with the structure, which has one strong hydrogen bond and one weak bifurcated hydrogen bond. Evidence for Fermi resonance between stretch and bend features having similar energies is discussed. Evidence for the breakdown of the simple Morse oscillator model, which was quite successful for [Formula: see text] hydrogen bonds, is also presented. Keywords: overtone, spectra, near-infrared, hydrates, local-mode model.