Related papers: Benchmarking ionization potentials from the simple…
The ionization energy of ortho-H$_2$ has been determined to be $E^\mathrm{o}_\mathrm{I}(\mathrm{H}_2)/(hc)=124\,357.238\,062(25)$ cm$^{-1}$ from measurements of the GK(1,1)--X(0,1) interval by Doppler-free two-photon spectroscopy using a…
In the recent work of S. Sharma \emph{et al.}, (arxiv.org: arxiv:0912.1118), a single-electron spectrum associated with the natural orbitals was defined as the derivative of the total energy with respect to the occupation numbers at half…
We provide an assessment of the energy dependence of key measurements within the scope of the machine parameters for a U.S. based Electron-Ion Collider (EIC) outlined in the EIC White Paper. We first examine the importance of the physics…
Wavefunctions restricted to electron pair states are promising models for strongly-correlated systems. Specifically, the pair Coupled Cluster Doubles (pCCD) ansatz allows us to accurately describe bond dissociation processes and…
We report the general implementation of the relativistic equation-of-motion coupled-cluster method to calculate double ionization spectra (DI-EOMCC) of atomic and molecular systems. As a first application, this method is employed to…
We apply a recently introduced model for an independent-atom-like calculation of ion-impact electron transfer and ionization cross sections to proton collisions from water, neon, and carbon clusters. The model is based on a geometrical…
Theoretical simulations of electron detachment processes are vital for understanding chemical redox reactions, semiconductor and electrochemical properties, and high-energy radiation damage. However, accurate calculations of ionized…
The propensity for ion-pairing can often dictate the thermodynamic and kinetic properties of electrolyte solutions. Fast and accurate estimates of ion-pairing can thus be extremely valuable for supplementing design and screening efforts for…
Today's most sensitive experiments for detecting CP-violating permanent electric dipole moments (EDM) rely on molecular spectroscopy. The high sensitivity arises from large internal electric fields that interact with the constituents of the…
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…
We present implementation of second- and third-order algebraic diagrammatic construction theory for efficient and accurate computations of molecular electron affinities (EA), ionization potentials (IP), and densities of states…
Energy decomposition analysis (EDA) based on absolutely localized molecular orbitals provides detailed insights into intermolecular bonding by decomposing the total molecular binding energy into physically meaningful components. Here, we…
A physical model is presented for a semiconductor electrode of a photoelectrochemical (PEC) cell, accounting for the potential drop in the Helmholtz layer. Hence both band edge pinning and unpinning are naturally included in our…
We study the electron-impact induced ionization of O$_{2}$ from threshold to 120 eV using the electron spectroscopy method. Our approach is simple in concept and embodies the ion source with a collision chamber and a mass spectrometer with…
The absolute photodetachment cross-section characterizes the photostability of atomic and molecular anions against photodestruction by neutralization. The measurement of this quantity has been reported only for atomic and simple molecular…
A new method to determine electron correlation energy is described. This method is based on a better representation of the potential due to interacting electrons that is obtained by specifying both the average and standard deviation. The…
Electronic excitations and ionisations produced by electron impact are key processes in the radiation-induced damage mechanisms in materials of biological relevance, underlying important medical and technological applications, including…
Recent measurements of electron escape from a non-equilibrium charged quantum dot are interpreted within a 2D separable model. The confining potential is derived from 3D self-consistent Poisson-Thomas-Fermi calculations. It is found that…
The accurate description of doubly-excited states using conventional electronic structure methods is remarkably challenging, primarily because such excited states require the inclusion of doubly or higher excited configurations or the…
Molecular ions that are generated by chemical reactions with trapped atomic ions can serve as an accessible testbed for developing molecular quantum technologies. On the other hand, they are also a hindrance to scaling up quantum computers…