Microsolvation of HCl within cold NH3 clusters.

Abstract

The solid state solvation of HCl molecules with small ammonia clusters at an average temperature of 100 K was investigated by on-the-fly molecular dynamics methodology. Structures close to the proton jump from HCl molecule to the ammonia have been further checked with the MP2/aug-cc-pvDZ calculations. Ionization of HCl and/or sharing of the proton were… (More)
DOI: 10.1021/jp802687u

Topics

  • Presentations referencing similar topics