Can sulfur-containing molecules solvate/ionize HCl? Solid state solvation of HCl on/in methanethiol clusters/nanoparticles.

Solvation of HCl at <100 K at the surface of nanoparticles of methanethiol, a sulfur derivative of methanol, was investigated by FTIR spectroscopy and on-the-fly molecular dynamics as implemented in the density functional code QUICKSTEP (which is part of the CP2K package). Some of the results have been further checked with MP2-level ab initio calculations. Unlike the HCl-CHOH system that has been examined before, HCl on the surface or within methanethiol nanoparticles does not achieve an ionized form.

A detailed hydrogen bonding analysis on the compositions of HSO/HNO/HO ternary systems: A computational study.

Hydrogen bonding properties of HSO/HNO/HO ternary molecular clusters have been studied by means of structural, energetic, topological, and spectroscopic perspectives. The roles of the hydrogen bonds in the formation of these clusters are considered according to the molecule positions (proton donor or proton acceptor) in the clusters. 33 stable conformers were identified on the potential energy surface.

Hydrogen-bonding behavior of various conformations of the HNO…(CHOH) ternary system.

Nine minima were found on the intermolecular potential energy surface for the ternary system HNO(CHOH) at the MP2/aug-cc-pVDZ level of theory. The cooperative effect, which is a measure of the hydrogen-bonding strength, was probed in these nine conformations of HNO…(CHOH). The results are discussed here in terms of structures, energetics, infrared vibrational frequencies, and topological parameters.

Molecular Modes and Dynamics of HCl and DCl Guests of Gas Clathrate Hydrates.

Recent years have yielded advances in the placement of unusual molecules as guests within clathrate hydrates (CHs) without severe distortion of the classic lattice structures. Reports describing systems for which observable but limited distortion does occur are available for methanol, ammonia, acetone, and small ether molecules. In these particular examples, the large-cage molecules often participate as non-classical guests H-bonded to the cage walls.

CO2 and C2H2 in cold nanodroplets of oxygenated organic molecules and water.

Recent demonstrations of subsecond and microsecond timescales for formation of clathrate hydrate nanocrystals hint at future methods of control of environmental and industrial gases such as CO2 and methane. Combined results from cold-chamber and supersonic-nozzle [A. S.

Proton transfer and autoionization in HNO3·HCl·(H2O)n particles.

The structure and spectroscopic properties of clusters of HNO(3)·HCl·(H(2)O)(n), with n = 1 to 6, have been calculated at the MP2/aug-cc-pVDZ level of theory. Altogether 22 different clusters have been found as stable structures, with minima in their potential energy surfaces. The clusters can be grouped in families with the same number of water molecules, and with close aggregation energies within each family.

Interaction in the ternary complexes of HNO3···HCl···H2O: a theoretical study on energetics, structure, and spectroscopy.

Ternary complexes of HNO(3)···HCl···H(2)O were investigated by ab initio calculations with aug-cc-pVDZ and aug-cc-pVTZ basis sets. The results are analyzed in terms of structures, energetics, and infrared vibrational frequencies. In all minima, neither HNO(3) nor HCl becomes ionized.

Nonadditive effects in the mixed trimers of HCl and methanethiol.

Ab initio and density functional theory calculations with aug-cc-pVDZ and aug-cc-pVTZ basis sets have been performed on the HCl-CH3SH dimer and HCl-(CH3SH)2 and (HCl)2-CH3SH trimers. Structures, energetics, and infrared frequencies are calculated. The results are discussed in terms of the cooperativity effect which is a characteristic of H-bonded systems and compared to oxygen-containing analogs of the same trimers, HCl-(CH3OH)2 and (HCl)2-CH3OH, which have been published recently.