Evolution of the linker in microhydrated hydrogen dinitrate anions: From H⁺ to H₅O₂⁺

Abstract

Hydrogen dinitrate anion, HNO 3 (NO 3 À ), is a proton-bound dimer with a very strong hydrogen bond. By employing ab initio molecular dynamics (AIMD) method, we studied the effects of the proton transfer and the rotation of the nitrates on the vibrational profiles of HNO 3 (NO 3The AIMD results indicate that the structure of the n = 0 cluster is very flexible, even though its hydrogen bond is quite strong. Significant rotations around the hydrogen bond and frequent transfers of pro-