Microsolvation of HCl within Cold NH3 Clusters

Siuda P., Uras-Aytemiz N., Sadlej J.

JOURNAL OF PHYSICAL CHEMISTRY A, vol.112, no.45, pp.11423-11430, 2008 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 112 Issue: 45
  • Publication Date: 2008
  • Doi Number: 10.1021/jp802687u
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.11423-11430
  • Süleyman Demirel University Affiliated: Yes


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 found. Two Zundel-type ions were observed-one with proton being shared between ammonium ion and Cl- anion (Cl-center dot center dot center dot H+center dot center dot center dot NH3) in all complexes, and the second, between hydrogen chloride and Cl- anion in the HCl center dot center dot center dot Cl-center dot center dot center dot(NH3)(2) complex. However, in contrast to methanol clusters, ammonia clusters are not good for the proton wires since once the proton moves to ammonia, it is localized on the ammonium ion units.