Related papers: Dissociative electron attachment to sulfur dioxide…
Motivated by the huge need of data for non-equilibrium plasma modeling, a theoretical investigation of dissociative electron attachment to the NO molecule is performed. The calculations presented here are based on the…
Momentum imaging measurements from two experiments are presented and interpreted with the aid of new ab initio theoretical calculations to describe the dissociative electron attachment (DEA) dynamics. We address the problem of how the 4 eV…
Static correlation error(SCE) inevitably emerges when a dissociation of a covalent bond is described with a conventional denstiy-functional theory (DFT) for electrons. SCE gives rise to a serious overshoot in the potential energy at the…
Dissociative electron attachment (DEA) shows functional group-dependent site selectivity in the $H^-$ ion channel. In this context, the thiol functional group has yet to be studied in great detail, although this functional group carries…
Dissociative electron attachment (DEA) to the HNC$_3$ is modeled theoretically using a first-principles approach. In HNC$_3$+$e^-$ collisions, there is a low-energy resonance, which has a repulsive character along the H+NC$_3$ coordinate…
Using the velocity map imaging technique, we studied and characterized the process of Dissociative Electron Attachment (DEA) in polyatomic molecules like Water, Hydrogen Sulphide, Ammonia, Methane, Formic Acid and Propyl Amine. We present…
Dissociative electron attachment (DEA) to gas-phase carbonyl sulfide (OCS) has been studied diligently using the time-of-flight (TOF) based state-of-the-art velocity map imaging (VMI) technique. Three well-resolved DEA resonances are…
Kinetic energy and angular distributions of O$^-$ ions formed by dissociative electron attachment to CO molecule have been studied for 9, 9.5, 10, 10.5, 11, 11.5 eV incident electron energies around the resonance using time sliced velocity…
By means of first-principles density-functional theory (DFT) calculations, we perform a comparative analysis of the electronic and magnetic properties of transition metal-doped TiO$_2$. The electronic band gaps of Ti$_x$M$_{1-x}$O$_2$,…
We present a kinematically complete study of dissociative electron attachment (DEA) in linear OCS molecules, focusing on how electrons resonantly attach and trigger dissociation. Near the Franck-Condon regime, DEA is dominated by molecular…
We introduced a new electron density n({\epsilon}) by projecting the spatial electron density n(r) onto the energy coordinate {\epsilon} defined with the external potential \upsion (r) of interest. Then, a density functional theory (DFT)…
Dissociative electron attachment (DEA) is one of the processes that shows a strong coupling between the nuclear and electronic degrees of freedom in a molecule. This coupling results in an efficient transformation of the kinetic energy of…
State-by-state cross sections for dissociative electron attachment and electron-impact dissociation for molecular oxygen are computed using ab initio resonance curves calculated with the R-matrix method. When O2 is in its vibrational ground…
The treatment of atomic anions with Kohn-Sham density functional theory (DFT) has long been controversial since the highest occupied molecular orbital (HOMO) energy, $E_{HOMO}$, is often calculated to be positive with most approximate…
In this study, we examine the interactions of low- to intermediate-energy electrons (0$-$45 eV) with carbonyl sulfide (OCS). These collisions lead to the formation of several anionic fragments, including C$^-$, O$^-$, S$^-$, and SO$^-$.…
Low energy electron attachment to mixed (H$_2$)$_x$/(O$_2$)$_y$ clusters and their deuterated analogues has been investigated for the first time. These experiments were carried out using liquid helium nanodroplets to form the clusters, and…
Complete dissociation dynamics of low-energy electron attachment to carbon disulfide have been studied using the velocity slice imaging (VSI) technique. The ion yields of S- and CS- fragment ions as the function of incident electron energy…
The exact formulation of multi-configuration density-functional theory (DFT) is discussed in this work. As an alternative to range-separated methods, where electron correlation effects are split in the coordinate space, the combination of…
Distortions of the oxygen octahedra influence the fundamental electronic structure of perovskite oxides, such as their bandwidth and exchange interactions. Utilizing a fully ab-initio methodology based on density functional theory plus…
The Ni(CO)4, Cr(CO)6, Co(CO)3NO are some of the most common precursors used for the focused electron-induced deposition. Some of the compounds, even though extensively used have high requirements when it comes to handling, being explosives,…