title: Interaction in the ternary complexes of HCl-methanol-X, X = H2O or NH3: Ab initio calculations and on-the-fly molecular dynamics.
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.
authors.affiliation: Department of Chemistry, Suleyman Demirel University, 32260 Isparta, Turkey. kkulczycka@o2.pl
authors.forename: Katarzyna
authors.initials: K
authors.lastname: Kulczycka
authors.forename: Pawel
authors.initials: P
authors.lastname: Kalbarczyk
authors.forename: Nevin
authors.initials: N
authors.lastname: Uras-Aytemiz
authors.forename: Joanna
authors.initials: J
authors.lastname: Sadlej