Related papers: Reference Energies for Valence Ionizations and Sat…
Studies on the interactions between an alkali atom and an alkaline earth ion at low energy are important in the field of cold chemistry. In this paper we, extensively, study the structure, interactions, and dynamics of (MgCs)$^+$ molecular…
For a given many-electron molecule, it is possible to define a corresponding one-electron Schr\"odinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single-…
Calculations of energy levels, radiative rates and lifetimes are reported for 17 F-like ions with 37 $\le$ Z $\le$ 53. For brevity, results are only presented among the lowest 113 levels of the 2s$^2$2p$^5$, 2s2p$^6$, 2s$^2$2p$^4$3$\ell$,…
We present a stable and systematically improvable quantum Monte Carlo (QMC) approach to calculating excited-state energies, which we implement using our fast randomized iteration method for the full configuration interaction problem…
Application of the convergent close-coupling (CCC) method to electron-impact ionization of the ground state of atomic hydrogen is considered at incident energies of 15.6, 17.6, 20, 25, 27.2, 30, 54.4, 150 and 250 eV. Total through to fully…
Variational calculations of excited electronic states are carried out by finding saddle points on the surface that describes how the energy of the system varies as a function of the electronic degrees of freedom. This approach has several…
The character of an electronically excited state is one of the most important descriptors employed to discuss the photophysics and photochemistry of transition metal complexes. In transition metal complexes, the interaction between the…
Low-lying relaxation satellites give rise to ultrafast electron dynamics following outer-valence ionization of a molecular system is studied. To demonstrate the impact of such satellites, the evolution of the electronic cloud after sudden…
Accurate atomic data are essential for opacity calculations and for abundance analyses of the Sun and other stars. The aim of this work is to provide accurate and extensive results of energy levels and transition data for C I - IV. The…
Efficient energy transfer from electromagnetic waves to ions has been demanded to control laboratory plasmas for various applications and could be useful to understand the nature of space and astrophysical plasmas. However, there exists a…
A systematic method for determining correlated wavefunctions of extended systems in the ground and excited states is presented. It allows to fully exploit the power of quantum-chemical programs designed for correlation calculations of…
A one-electron Schroedinger equation based on special one-electron potentials for atoms is shown to exist that produces orbitals for an arbitrary molecule that are sufficiently accurate to be used without modification to construct single-…
There is increasing attention to chemical applications of transmission electron microscopy, which is often plagued by radiation damage. The damage in organic matter predominantly occurs via ionization (radiolysis). Although radiolysis is…
Photodissociation is one of the main destruction pathways for dicarbon (C$_{2}$) in astronomical environments such as diffuse interstellar clouds, yet the accuracy of modern astrochemical models is limited by a lack of accurate…
A systematic method to account for electron correlation in periodic systems which can predict quantitatively correct band structures of non-conducting solids from first principles is presented. Using localized Hartree-Fock orbitals (both…
We study theoretically interaction potentials and low energy collisions between different alkali atoms and alkali ions. Specifically, we consider systems like X + Y$^{+}$, where X(Y$^{+})$ is either Li(Cs$^+$) or Cs(Li$^+$), Na(Cs$^+$) or…
Valence energies for crystalline C, Si, Ge, and Sn with diamond structure have been determined using an ab-initio approach based on information from cluster calculations. Correlation contributions, in particular, have been evaluated in the…
Fusion data for $^{16}$O+$^{16}$O are analyzed by coupled-channels calculations. It is shown that the calculated cross sections are sensitive to the couplings to the $2^+$ and $3^-$ excitation channels even at low energies, where these…
We report computations of the vertical ionization potentials within the $GW$ approximation of the near-complete series of first-row transition metal (V-Cu) aqua ions in their most common oxidation states, i.e. V$^{3+}$, Cr$^{3+}$,…
An extensive set of fine structure levels and corresponding transition probabilities for allowed and forbidden transitions in Fe XVII is presented. A total of 490 bound energy levels of Fe XVII of total angular momenta 0 <= J <= 7 of even…