Related papers: Benchmarking ionization potentials from the simple…
In a dense plasma environment, the energy levels of an ion shift relative to the isolated ion values. This shift is reflected in the optical spectrum of the plasma and can be measured in, for example, emission experiments. In this work, we…
We present velocity map imaging data on intramolecular ion-pair dissociation (IPD) of carbonyl sulfide (OCS) induced by electron impact over the 20 eV to 45 eV energy range. Two distinct IPD pathways were resolved: CO+ + S- (threshold 14.8…
We use an independent electron model with semi-classical approximation to electron dynamics to investigate differential cross sections for electron emission in fast collisions of protons with ammonia molecules. An effective potential model…
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 have performed a combined experimental and theoretical study of the photodissociation cross section of the molecular ion DyCl$^+$. The photodissociation cross section for the photon energy range 35,500 cm$^{-1}$ to 47,500 cm$^{-1}$ is…
Joint electron-ion energy spectra for the dissociative ionization of a model H$_2^+$ in few-cycle, infrared laser pulses are calculated via the numerical ab initio solution of the time-dependent Schr\"odinger equation. A strong,…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
When a vacancy is created in an inner-valence orbital of a dimer of atoms or molecules, the resulting species can undergo interatomic/intermolecular Coulombic decay (ICD): the hole is filled through a relaxation process that leads to a…
We present the theory and implementation of a highly efficient relativistic third-order algebraic diagrammatic construction [ADC(3)] method based on a four-component (4c) Dirac-Coulomb (DC) Hamiltonian for the calculation of ionization…
We investigate the use of orbital-optimized references in conjunction with single-reference coupled-cluster theory with single and double substitutions (CCSD) for the study of core excitations and ionizations of 18 small organic molecules,…
We study the breakup of $\text{H}_2^+$ exposed to super-intense, femtosecond laser pulses with frequencies greater than that corresponding to the ionization potential. By solving the time-dependent Schr\"odinger equation in an extensive…
We introduce a new equation-of-motion coupled-cluster method based on a pair coupled-cluster doubles (pCCD) reference, termed frozen-pair EOM-CCSD (EOM-fpCCSD). This approach combines the computational efficiency of the pCCD ansatz with a…
The accurate prediction of ionization potentials (IPs) is central to understanding molecular reactivity, redox behavior, and spectroscopic properties. While vertical IPs can be accessed directly from electronic excitations at fixed nuclear…
We have employed the highly accurate complex absorbing potential based ionization potential equation-of-motion coupled cluster singles and doubles (CAP-IP-EOM-CCSD) method to study the various intermolecular decay processes in ionized…
Recent molecular simulation and integral equation results alkali-halide ion pair potentials-of-mean-force in water are discussed. Dielectric model calculations are implemented to check that these models produce that characteristic structure…
Ionization potential depression (IPD) is of crucial importance to understand and accurately predict the properties of dense partially ionized plasmas. Many models of IPD have been developed that, however, exhibit largely varying results.…
The motion of electrons and ions in medium-sized rare gas clusters (1000 atoms) exposed to intense laser pulses is studied microscopically by means of classical molecular dynamics using a hierarchical tree code. Pulse parameters for optimum…
Quantum chemistry simulations that accurately predict the properties of materials are among the most highly anticipated applications of quantum computing. It is widely believed that simulations running on quantum computers will allow for…
Electronically excited atoms or molecules in an environment are often subject to interatomic/intermolecular Coulombic decay (ICD) and/or electron transfer mediated decay (ETMD) mechanisms. A few of the numerous variables that can impact…
We report a novel experimental technique for the comparison of ionization processes in ultrafast laser pulses irrespective of pulse ellipticity. Multiple ionization of xenon by 50 fs 790 nm, linearly and circularly polarized laser pulses is…