Related papers: Dissociative Electron Attachment to Polyatomic Mol…

The radiolysis of water is an important study in microdosimetry, one of the resulting and important molecules in this study is the $OH^-$. Theoretical quantum mechanics calculations are used to obtain the differential cross section for the…

Water-metal interfaces are ubiquitous and play a key role in many chemical processes, from catalysis to corrosion. Whereas water adlayers on atomically flat transition metal surfaces have been investigated in depth, little is known about…

The projection method is used to demonstrate the existence of positron attachment to three doubly excited states of helium. The e^+He(2s^2 1Se), e^+He(3s^2 1Se), and the e^+He(2s2p 3Po) states have binding energies of 0.447eV, 0.256eV and…

The present work reports on the enhancement of TiO2 nanotubes photoelectrochemical water splitting rate by decorating the nanostructure with an amine layer in a hydrothermal process using diethylenetriamine (DETA). The aminate coated TiO2…

An ab initio simulation of strong-field photodissociation of diatomic molecules was developed, inspired by recent dissociation experiments of F2-. The transition between electronic states was modeled, including the laser pulse and…

Detailed comparisons are reported between laboratory observations of electron-scale dissipation layers near a reconnecting X-line and direct two-dimensional full-particle simulations. Many experimental features of the electron layers, such…

We present a new interatomic potential for water captured in a charge-transfer embedded atom method (EAM) framework. The potential accounts for explicit, dynamical charge transfer in atoms as a function of the local chemical environment. As…

A theoretical investigation of electron-D2 resonant collisions - via the low lying and the Rydberg states of D2- - is presented for vibrational excitation, dissociative electron attachment and dissociative excitation processes by using the…

The structure and dynamics of aqueous solvation of ethanol and ethylene are studied by DFT-based Car-Parrinello molecular dynamics. We did not find an enhancement of the structure of the hydrogen bonded network of hydrating water molecules.…

The coupling of an electron monochromator (EM) to a mass spectrometer (MS) has created a new analytical technique, EM-MS, for the investigation of electrophilic compounds. This method provides a powerful tool for molecular identification of…

We study the core hole-electron correlation in coherently coupled molecules by energy dispersive near edge X-ray absorption fine-structure spectroscopy. In a transient phase, which exists during the transition between two bulk arrangements,…

We present a molecular dynamics simulation of shock waves propagating in dense deuterium with the electron force field method [J. T. Su and W. A. Goddard, Phys. Rev. Lett. 99, 185003 (2007)], which explicitly takes the excitation of…

We present state-selective measurements on the NH$_2^{+}$ + H$^{+}$ and NH$^{+}$ + H$^{+}$ + H dissociation channels following single-photon double ionization at 61.5 eV of neutral NH$_{3}$, where the two photoelectrons and two cations are…

We study multiple ionization in proton collisions with water, methane, and ammonia molecules using an independent-atom model. Previous work on total (net) capture and ionization cross sections is extended to treat the multiple ionization…

A major goal of many spectroscopic techniques is to provide comprehensive information on the local chemical environment. Electron transfer mediated decay (ETMD) is a sensitive probe of the environment since it is actively involved in this…

Water (H2O) ice is ubiquitous component of the universe, having been detected in a variety of interstellar and Solar System environments where radiation plays an important role in its physico-chemical transformations. Although the radiation…

We present a theoretical study of the low lying adiabatic relativistic electronic states of lanthanide monohydroxide (Ln-OH) molecules near their linear equilibrium geometries. We focus on heavy, magnetic DyOH and ErOH relevant to…

The dissociation of excited electron-hole pairs is a microscopic process that is fundamental to the performance of photovoltaic systems. For this process to be successful, the oppositely charged electron and hole must overcome an…

The interaction of phosphate groups with ions in an aqueous environment has a strong impact on the structure and folding processes of DNA and RNA. The dynamic variety of ionic arrangements, including both contact pairs and water separated…

Soft x-ray radiation from the sun is responsible for the production of high energy photoelectrons in the D and E regions of the ionosphere, where they deposit most of their ionization energy. The photoelectrons created by this process are…