Related papers: Electron affinity of oganesson

Band structures for solid rare gases (Ne, Ar) have been calculated using the GW approximation. All electron and pseudopotential ab initio calculations were performed using Gaussian orbital basis sets and the dependence of particle-hole gaps…

For the CH3CHOO Criegee intermediates (ethanal-oxide) and analogous anions, we obtain heats of formations and electron affinities at CCSDT(Q)/CBS level of theory by means of the high-level W3-F12 thermochemical protocol. The electron…

Electron impact collision strengths among 560 levels of Si IX, 320 levels of Si X and 350 levels of Si XI have been calculated using the Flexible Atomic Code (FAC) of Gu (2003). Collision strengths $\Omega$ at ten scattered electron…

We derive a local approximation for the correlation energy in two-dimensional electronic systems. In the derivation we follow the scheme originally developed by Colle and Salvetti for three dimensions, and consider a Gaussian approximation…

The open-shell reference relativistic equation-of-motion coupled-cluster method within its four-component description is successfully implemented with the consideration of single- and double- excitation approximation. The one-body and…

We use the Quantum Hypernetted Chain Approximation (QHNC) to calculate the ion-ion and electron-ion correlations for liquid metallic Li, Be, Na, Mg, Al, K, Ca, and Ga. We discuss trends in electron-ion structure factors and radial…

The accurate calculation of excited state properties of interacting electrons in the condensed phase is an immense challenge in computational physics. Here, we use state-of-the-art equation-of-motion coupled-cluster theory with single and…

We present an extension of the spin-adapted configuration-interaction method for the computation of four electrons in a quasi two-dimensional quantum dot. By a group-theoretical decomposition of the basis set and working with relative and…

A method and codes for two-step correlation calculation of heavy-atom molecules have been developed, employing the generalized relativistic effective core potential and relativistic coupled cluster (RCC) methods at the first step, followed…

A nonperturbative dynamical coupling approach based on tight-binding molecular dynamics is used to evaluate the electron-ion (electron-phonon) coupling parameter in irradiated semiconductors as a function of the electronic temperature up to…

Electron-impact ionization of lithium is studied using the convergent close-coupling (CCC) method at 25.4 and 54.4 eV. Particular attention is paid to the spin-dependence of the ionization cross sections. Convergence is found to be more…

We calculate the ${\cal O}(\alpha_{{\rm ew}})$ electroweak radiative corrections to $e^+ e^- \to t \bar{t} h$ at a electron-positron linear collider (LC) in the standard model. We analyze the dependence of the ${\cal O}(\alpha_{{\rm ew}})$…

The O vacancy (Ov) formation energy, $E_\textrm{Ov}$, is an important property of a metal-oxide, governing its performance in applications such as fuel cells or heterogeneous catalysis. These defects are routinely studied with density…

Laboratory-scale precision experiments are a promising approach to searching for physics beyond the standard model. Non-centrosymmetric solids offer favorable statistical sensitivity for efforts that search for new fields, whose…

We describe electromagnetic and favored \alpha-transitions to rotational bands in odd-mass nuclei built upon a single particle state with angular momentum projection $\Omega=\frac{1}{2}$ in the region $88 \le Z \le 98$. We use the particle…

The electric field gradients (EFGs) at the (non-spherical) nucleus contribute to atomic and molecular hyperfine structure and govern Nuclear Quadrupole Resonance (NQR) and M\"ossbauer spectra. EFGs provide a highly sensitive probe of local…

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…

We present numerically exact solutions to the full-dimensional Schrodinger Equation for the few-electron gas (few-EG) model of electronic structure theory. Our core methodology uses a Sum-of-Products (SOP) representation of singular…

The relativistic acceleration of an electron in a uniform gravitational field is calculated numerically using the generalization of the Dirac equation to curved spacetime. Equivalent results are also obtained analytically using an iterative…

A theoretical approach using ab initio calculations has been applied to study the interaction of an ultra-short laser pulse with the metal alloy Fe$_{0.72}$Cr$_{0.18}$Ni$_{0.1}$ (AISI 304). The electronic structure is simulated by taking…