相关论文: Dissociative Electron Attachment to Polyatomic Mol…
We investigate the electron transfer from a dissociatively adsorbed H2 molecule to a Au(111) surface using the first-principles methods. A fractional electron transfers from a molecule to a substrate, and potential energy increases during…
We present a qualitative model for a fundamental process in molecular electronics: the change in conductance upon bond breaking. In our model a diatomic molecule is attached to spin-polarized contacts. Employing a Hubbard Hamiltonian,…
New method for dissociation of diatomic molecule based on nonperiodic excitation generated by energy-feedback control mechanism is proposed. The energy-feedback control uses frequency-energy (FE) relation of the natural oscillations to…
The development of intense high-energy radiation sources and the improvement of techniques for detecting charged fragments have made possible experiments on multiple ionization of a molecule with registration of the momentum and charge of…
We study the interaction of H$_2$, O$_2$, CO, H$_2$O and OH molecules with the vacancy defects of graphene and silicene. Atoms around the bare vacancy reconstruct and specific chemically active sites are created. While H$_2$, O$_2$ and CO…
The role of a large dipole moment in rotating neutral molecules interacting with low-energy electrons is studied using an accurate {\it ab initio} approach accounting for electronic and rotational degrees of freedom. It is found that theory…
The accurate determination of the lowest electron attachment ($EA$) and ionization ($IP$) energies for molecules embedded in molecular junctions is important for correctly estimating, \emph{e.g.}, the magnitude of the currents ($I$) or the…
Atomic negative ions are fragile quantum systems in which correlation among the valence electrons plays a very important role. For doubly excited states correlation becomes dominant. Photodetachment is the process where a negative ion…
This paper presents a theoretical investigation of the cross sections for dissociative electron attachment and dissociative excitation processes in vibrationally excited CH radicals induced by electron impact. Resonant electron-CH…
Strong electron correlation effects in the photophysics of quasi-one-dimensional $\pi$-conjugated organic systems such as polyenes, polyacetylenes, polydiacetylenes, etc., have been extensively studied. Far less is known on correlation…
The accurate calculation of the (differential) correlation energy is central to the quantum chemical description of bond-formation and bond-dissociation processes. In order to estimate the quality of single- and multi-reference approaches…
In order to simulate the effects of energetic charged particles present in the solar wind colliding with the cometary gaseous formic acid molecule (HCOOH), laboratory experiments have been performed. The absolute ionisation and dissociation…
We develop two novel models of the H$_2^+$ molecule and its isotopes from which we assess quantum-mechanically and semi-classically whether the molecule anti-aligns with the field in the first excited electronic state. The results from both…
The behavior of liquid water under an electric field is a crucial phenomenon in science and engineering. However, its detailed description at a microscopic level is difficult to achieve experimentally. Here we report on the first ab initio…
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…
Fragments from organic molecule dissociation (such as reactive ions and radicals) can form interstellar complex molecules like amino acids. The goal of this work is to experimentally study photoionization and photodissociation processes of…
We give a theoretical treatment of magnetic dipole absorption of electromagnetic radiation in small conducting particles, at photon energies which are large compared to the single particle level spacing, and small compared to the plasma…
In a previous study, dissipative particle dynamics simulation was used to qualitatively clarify the phase diagram of the amphiphilic molecule hexaethylene glycol dodecyl ether (C12E6). In the present study, the hydrophilicity dependence of…
The study of electron transport through single molecules is essential to the development of molecular electronics. Indeed, trends in electronic conductance through organic nanowires have emerged with the increasing reliability of electron…
Absolute cross sections for the formation of OH- from 2-propanol (CH3CH(OH)CH3) via dissociative electron attachment (DEA) are reported in the incident electron energy range of 3.5-13 eV. Four fragment anions are observed: OH-, C2H2O-,…