Interaction in the ternary complexes of HCl-methanol-X, X = H2O or NH3 : Ab initio calculations and on-the-fly molecular dynamics

Kulczycka, Katarzyna; Kalbarczyk, Pawel; Uras-Aytemiz, Nevin; Sadlej, Joanna

doi:10.1021/jp800042e

Interaction in the ternary complexes of HCl-methanol-X, X = H2O or NH3 : Ab initio calculations and on-the-fly molecular dynamics

Kulczycka K., Kalbarczyk P., Uras-Aytemiz N., Sadlej J.

JOURNAL OF PHYSICAL CHEMISTRY A, vol.112, no.17, pp.3870-3878, 2008 (Journal Indexed in SCI)

Publication Type: Article / Article
Volume: 112 Issue: 17
Publication Date: 2008
Doi Number: 10.1021/jp800042e
Title of Journal : JOURNAL OF PHYSICAL CHEMISTRY A
Page Numbers: pp.3870-3878

Abstract

Dynamics, structures, energetics, and vibrational spectra of the ternary complexes of hydrogen chloride with either methanol and water or methanol and ammonia were investigated by on-the-fly molecular dynamics and ab initio and density functional theory (DFT) with aug-cc-pvDZ basis sets. Addition of CH3OH to the HCl-NH3 system catalyzes the proton transfer from HCl to NH3. However, the dynamics of the system show that the proton is not localized on NH3; rather, it is shared between N and Cl.