Related papers: Reaction Pathways of Water Dimer Following Single …
Branching ratios for fragmentation channels of important meta- and unstable species are essential for a molecular-level characterization of atmospheric chemistry. Here, the molecular product channels for the decomposition dynamics of the…
The ionization constant of water Kw is currently determined on the proton conductivity sigma1 which is measured at frequencies lower than 10^7 Hz. Here, we develop the idea that the high frequency conductivity sigma2 (~10^11 Hz), rather…
The interaction of water with TiO2 is crucial to many of its practical applications, including photocatalytic water splitting. Following the first demonstration of this phenomenon 40 years ago there have been numerous studies of the rutile…
We studied dissociation reactions of electron impact on water vapor for several fragment species at optical and near ultraviolet wavelengths (200 - 850 nm). The resulting spectrum is dominated by the Hydrogen Balmer series, by the OH (A…
Radiation-induced damage of biological matter is an ubiquitous problem in nature. The influence of the hydration environment is widely discussed, but its exact role remains elusive. Utilising well defined solvated-molecule aggregates, we…
Para- and ortho- isomers of water have different chemical and physical properties. Excitations by magnetic field, laser emission or hydrodynamic cavitation are reported to change energetic levels and spin configurations of water molecules…
Photocatalytic water splitting reaction on TiO2 surface is one of the fundamental issues that bears significant implication in hydrogen energy technology and has been extensively studied. However, the existence of the very first reaction…
We present a theoretical investigation of the hydrated hydroxide anion clusters OH(H$_{2}$O)$_{n}^{-}$ and of the collisional complexes H-OH(H$_{2}$O)$_{n}^{-}$ and Rb-OH(H$_{2}$O)$_{n}^{-}$ (with n$=1-4$). The MP2 and CCSD(T) methods are…
The covalent-like characteristics of hydrogen bonds offer a new perspective on intermolecular interactions. Here, using density functional theory and post-Hartree-Fock methods, we reveal that there are two bonding molecular orbitals (MOs)…
Ion hydration and interfacial water play crucial roles in numerous phenomena ranging from biological to industrial systems. Although biologically relevant (and mostly smaller) ions have been studied extensively in this context, very little…
Oxygen (O2) adsorbed on metal oxides is important in catalytic oxidation reactions, chemical sensing, and photocatalysis. Strong adsorption requires transfer of negative charge from oxygen vacancies (VOs) or dopants, for example. With…
We report new computational and experimental evidence of an efficient and astrochemically relevant formation route to formaldehyde (H$_2$CO). This simplest carbonylic compound is central to the formation of complex organics in cold…
Recent probing of H2O-D2O mixtures by various means (neutron deep-inelastic scattering, Raman absorption, electrical H+/D+ conductivity) revealed an unexpected dependence of the relevant physical quantities on the isotopic composition of…
As opposed to purely molecular systems where electron dynamics proceed only through intramolecular processes, weakly bound complexes such as He droplets offer an environment where local excitations can interact with neighbouring embedded…
Ions in water are important in biology, from molecules to organs. Classically, ions in water are treated as ideal noninteracting particles in a perfect gas. Excess free energy of ion was zero. Mathematics was not available to deal…
Rearrangement mechanisms of the water dimer and the cage form of the water hexamer are examined theoretically with particular reference to tunneling splittings and spectroscopy. The three lowest barrier rearrangements of the water dimer are…
The Herschel Space Observatory's recent detections of water vapor in the cold, dense cloud L1544 allow a direct comparison between observations and chemical models for oxygen species in conditions just before star formation. We explain a…
The hydration of ions in nanoscale hydrated clusters is ubiquitous and essential in many physical and chemical processes. Here we show that the hydrolysis reaction is strongly affected by relative humidity. The hydrolysis of CO32- with n =…
Recent reports on the spontaneous formation of H2O2(aq) at the air-water interface and the solid-water interface have been sensational. The speculated mechanism at the air-water interface is based on instantaneous ultrahigh electric fields…
We present a 2D lattice model of water to study the effects of ion hydration on the properties of water. We map the water molecules as lattice particles consisting of a single Oxygen at the center of a site and two Hydrogen atoms on each…