相关论文: Dissociative Electron Attachment to Polyatomic Mol…
Strong field photoemission and electron recollision provide a viable route to extract electronic and nuclear dynamics from molecular targets with attosecond temporal resolution. However, since an {\em ab-initio} treatment of even the…
Novel equations for the electric dipole polarizability $\alpha_{_{E1}}$ of low-lying excited states in atomic nuclei -- and the related $(-2)$ moment of the total photo-absorption cross section, $\sigma_{_{-2}}$ -- are inferred in terms of…
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…
Electron capture processes for low energy Ar9+ ions colliding on Ar2 dimer targets are investigated, focusing attention on charge sharing as a function of molecule orientation and impact parameter. A preference in charge-asymmetric…
A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…
We consider the coupling between an external electric field and dissociated ions embedded in anisotropic polarizable media such as block copolymers. We argue that the presence of such ions can induce strong morphological changes and even…
We have developed one electron detachment theory from a closed-shell atomic configuration in the relativistic Fock-space coupled-cluster ansatz. Using this method, we determine sensitivity coefficients to the variation of the fine structure…
The abundance spectrum of Na^-_{n~7-140} anions formed by low energy electron attachment to free nanoclusters is measured to be strongly and nontrivially restructured with respect to the neutral precursor beam. This restructuring is…
Photostimulated electron detachment from aqueous inorganic anions is the simplest example of solvent-mediated electron transfer. Here we contrast the behavior of halide anions with that of small polyatomic anions, such as pseudohalide…
Electronic friction and the ensuing nonadiabatic energy loss play an important role in chemical reaction dynamics at metal surfaces. Using molecular dynamics with electronic friction evaluated on-the-fly from Density Functional Theory, we…
We derive the steady-state electron distribution function for a semiconductor driven far from equilibrium by the inter-band photoexcitation assumed homogeneous over the nanoscale sample. Our analytical treatment is based on the…
We study the dissociation dynamics of a diatomic molecule, modeled as a Morse oscillator, coupled to an optical cavity. In both classical and quantum dynamics simulations, a marked suppression of the dissociation probability is observed for…
The charge state of a molecule governs its physicochemical properties, such as conformation, reactivity and aromaticity, with implications for on-surface synthesis, catalysis, photo conversion and applications in molecular electronics. On…
We report an investigation of electron conduction in oligophenyl based double barrier molecular device. We have carried out analytical calculations and numerical simulations on isolated molecules, consisting of aromatic "pi" conjugated…
A two-orbital two-electron diatomic model resembling LiH is used to investigate the differences between the exact L\"owdin-Shull and approximate Hartree-Fock-Bogoliubov and Baerends-Buijse density matrix functionals in the medium- to…
In a previous study (Comp. Phys. Com.(2005) Vol.169, 139-143), we clarified the dependence of the phase structure on the hydrophilicity of an amphiphilic molecule by varying the interaction potential between the hydrophilic molecule and…
Directly imaging structural dynamics involving hydrogen atoms by ultrafast diffraction methods is complicated by their low scattering cross-sections. Here we demonstrate that megaelectronvolt ultrafast electron diffraction is sufficiently…
For a dimer with a non-degenerate orbital built from atomic wave functions of Gaussian shape we evaluate all the electron-phonon couplings derived from the one-body and two-body electronic interactions, considering both the adiabatic and…
The dipolar dissociation of molecular oxygen due to 21-35 eV energy electron collision has been studied using the time sliced velocity map imaging technique. A rough estimation about the threshold of the process and the kinetic energy and…
For a dimer with a non-degenerate orbital built from atomic wave functions of Gaussian shape we evaluate all the electron-phonon couplings derived from the one-body and two-body electronic interactions, considering both the adiabatic and…