相关论文: Dissociative Electron Attachment to Polyatomic Mol…
Two dimensional transition metal dichalcogenides appear as good candidates for gas sensing and catalysis. Here, by means of density functional theory, we characterize the adsorption and dissociation of selected diatomic molecules (CO,…
The variation with energy of the total cross section for elastic electron scattering from atoms of several elements is caused primarily by shape resonances corresponding to the formation of temporary negative ions. It is shown that such…
Methods for estimating the correlation energy of molecules and other electronic systems are discussed based on the assumption that the correlation energy can be partitioned between atomic regions. In one method, the electron density is…
A decade ago, an electron-attachment process called interatomic Coulombic electron capture has been predicted to be possible through energy transfer to a nearby neighbor. It has been estimated to be competitive with environment-independent…
Photofragment translational spectroscopy has been used to characterize the photodissociation of CH$_3$I and CF$_3$I adsorbed on thin films of a variety of aromatic molecules, initiated by near-UV light. Thin films (nominally 10 monolayers)…
The life cycle of the population of interstellar polycyclic aromatic hydrocarbon (PAH) molecules depends partly on the photostability of the individual species. We have studied the dissociative photoionization of two ethynyl-substituted PAH…
Molecular fragmentation leading to the formation of negatively and positively charged hydrogen ions in 7-keV OH$^+$ + Ar collisions is investigated experimentally. The most striking finding is that negative and positive hydrogen ions are…
Applying ab initio calculation and molecular dynamics simulation methods, we have been calculating and predicting the essential self-assemblies and phase transitions of two lower diamondoids (adamantane and diamantane), three of their…
We show that ionization and dissociation can be influenced separately in a molecule with appropriate external noise. Specifically we investigate the hydrogen molecular ion under a stochastic force quantum mechanically beyond the…
The spatial distribution of the internal pressure of an electron fluid, which spontaneously arises at the formation of a molecule or a crystal, is linked to the main features of chemical bonding in molecular crystals. The local pressure is…
Using the effective mass theory and the multi-valley envelope function representation, we have developed a theoretical framework for computing the single-electron electronic structure of several phosphorus donors interacting in an arbitrary…
We report measurements on the H$^{+}$ + H$^{+}$ fragmentation channel following direct single-photon double ionization of neutral NH$_{3}$ at 61.5 eV, where the two photoelectrons and two protons are measured in coincidence using 3-D…
We investigate the dissociation and ionization equilibria of deuterium fluid over a wide range of temperatures and densities. The partition functions for molecular and atomic species are evaluated, in a statistical-mechanically consistent…
In this work we have performed for the first time a systematic analysis of the dissociation and fission pathways of neutral, singly and doubly charged alanine dipeptide ions with the aim to identify the fission mechanism and the most…
The breaking of a chemical bond is fundamental in most chemical reactions. To understand chemical processes in heterogeneous catalysis or on-surface polymerization the study of bond dissociation in molecules adsorbed on crystalline surfaces…
Several dissociated and two non-dissociated adsorption structures of the phenol molecule on the Si(001)-(2 \times 1) surface are studied using density functional theory with various exchange and correlation functionals. The relaxed…
We study a general problem of the translational/rotational/vibrational/electronic dynamics of a diatomic molecule exposed to an interaction with an arbitrary external electromagnetic field. The theory developed in this paper is relevant to…
The interaction of water with Fe$_3$O$_4$(001) is studied by density functional theory (DFT) calculations including an on-site Coulomb term. For isolated molecules dissociative adsorption is strongly promoted at surface defect sites, while…
In molecular photofragmentation processes by soft X-rays, a number of ionic fragments can be produced, each having a different abundance and correlation with the emitted electron kinetic energy. For investigating these fragmentation…
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…