Related papers: Electron affinity of oganesson
In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…
Fermion localization functions are used to discuss electronic and nucleonic shell structure effects in the superheavy element oganesson, the heaviest element discovered to date. Spin-orbit splitting in the $7p$ electronic shell becomes so…
We consider non-relativistic electron correlation energies of heavy noble gas atoms including the superheavy element Og. The corresponding data enables us to quantify fixed-node errors in real space quantum Monte Carlo methods as a function…
We report in this paper an implementation of 4-component relativistic Hamiltonian based Equation-of-Motion Coupled-Cluster with singles and doubles (EOM-CCSD) theory for the calculation of ionization potential (IP), electron affinity (EA)…
The convergent close-coupling method is applied to the calculation of fully differential cross sections for ionization of atomic hydrogen by 15.6 eV electrons. We find that even at this low energy the method is able to yield predictive…
The electron affinity (EA) of atomic selenium, previously established as 16,297.276(9) cm-1 based on the laser photodetachment microscopy (LPM) measurements in 2012, exhibited a significant deviation from other earlier experimental values,…
We calculate the spectrum and allowed E1 transitions of the superheavy element Og (Z=118). A combination of configuration interaction (CI) and perturbation theory (PT) is used (Dzuba \textit{et at.} Phys. Rev. A, \textbf{95}, 012503…
In this work we present a detailed explanation of the construction of an appropriate equation of state (EoS) for nuclear astrophysics. We use a relativistic model in order to obtain an EoS for neutrally charged matter that extends from very…
The effective electron-electron interaction in the electron gas depends on both the density and spin local field factors. Variational Diagrammatic Quantum Monte Carlo calculations of the spin local field factor are reported and used to…
We present an \emph{Effective Static Approximation} (ESA) to the local field correction (LFC) of the electron gas that enables highly accurate calculations of electronic properties like the dynamic structure factor $S(q,\omega)$, the static…
The electron affinities eA(S) are measured for the two isotopes 32S and 34S (16752.9753(41) and 16752.9776(85) cm-1, respectively). The isotope shift in the electron affinity is found to be positive, eA(34S)-eA(32S) = +0.0023(70) cm-1, but…
The electron affinity of tellurium has been determined to 1.970 876(7) eV. The threshold for photodetachment of Te^-(^{2} P_{3/2}) forming neutral Te in the ground state was investigated by measuring the total photodetachment cross section…
According to a prevailing opinion, the electron g-factor ge = 2 is exclusively a quantum feature. Here we demonstrate it could be explained classically only in relativistic terms. The electron is treated as an extended, continuous, but…
The equation of motion coupled cluster singles and doubles model (EOM-CCSD) is an accurate, black-box correlated electronic structure approach to investigate electronically excited states and electron attachment or detachment processes. It…
We report the implementation of equation-of-motion coupled-cluster (EOMCC) method in the four-component relativistic framework with the spherical atomic potential to generate the excited states from a closed-shell atomic configuration. This…
We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…
We have investigated the threshold of photodetachment of Li^- leading to the formation of the residual Li atom in the $2p ^2P$ state. The excited residual atom was selectively photoionized via an intermediate Rydberg state and the resulting…
The treatment of atomic anions with Kohn-Sham density functional theory (DFT) has long been controversial since the highest occupied molecular orbital (HOMO) energy, $E_{HOMO}$, is often calculated to be positive with most approximate…
A benchmark ab initio and density functional (DFT) study has been carried out on the electron affinities of the first- and second-row atoms. The ab initio study involves basis sets of $spdfgh$ and $spdfghi$ quality, extrapolations to the…
We discuss an approach to accurate numerical computations of slowly convergent properties in two-electron atoms/ions which include the negatively charged Ps$^{-}$ ($e^{-} e^{+} e^{-}$) and H$^{-}$ ions, He atom and positively charged,…