Existence of dimeric hydroxylamine-O-sulfonic acid: Experimental observations aided by ab initio, DFT, Car-Parrinello and Born – Oppenheimer on the fly dynamics

Abstract

This paper reports detail study on the Raman and temperature dependent IR spectra of hydroxylamine-O-sulfonic acid molecule. Complete vibrational analyses of the molecule have been reported based on ab initio calculations. Raman and IR spectra captured at room temperature suggest the presence of both the dimeric D1 and D2 forms of the molecule. However, the IR spectra of the molecule recorded at elevated temperatures mark the explicit presence of the D2 form of the molecule. The theoretically simulated temperature dependent dynamic IR spectra have the capability to predict the dynamics of hydrogen bonded complex formation or destruction under external perturbation.