Related papers: Molecular double core-hole electron spectroscopy f…
We have theoretically investigated the double core-hole (DCH) states of the open-shell molecules and examined the possibility of DCH spectroscopy by means of X-ray two-photon photoelectron spectroscopy (XTPPS). Energies of many DCH states…
We have performed X-ray two-photon photoelectron spectroscopy (XTPPS) using the Linac Coherent Light Source (LCLS) X-ray free-electron laser (FEL) in order to study double core-hole (DCH) states of CO2, N2O and N2. The experiment verifies…
With the help of newly developed X-ray free-electron laser (XFEL) sources, creating double core holes simultaneously at the same or different atomic sites in a molecule has now become possible. Double core hole (DCH) X-ray emission is a new…
Core hole photoemission (XPS) provides a powerful indirect probe of the low energy excitations of a many electron system. We argue that XPS can be used to study the way in which a gap opens at a metal-superconductor or metal- insulator…
Double-core-hole (DCH) states in isolated water and heavy water molecules, resulting from the sequential absorption of two x-ray photons, have been investigated. A comparison of the subsequent Auger emission spectra from the two isotopes…
Precise calculations of core properties in heavy-atom systems which are described by the operators heavily concentrated in atomic cores, like to hyperfine structure and P,T-parity nonconservation effects, usually require accounting for…
In X-ray photoelectron spectroscopy (XPS), the injected hole interacts with the electronic polarization cloud induced by the hole itself, ultimately resulting in a lower binding energy. Such polarization effect can shift the core-level…
Double core-hole (DCH) spectroscopy is investigated systematically for neon atomic system in the interaction with ultraintense x-ray pulses with photon energy from 937 eV to 2000 eV. A time-dependent rate equation, implemented in the…
We propose two dimensional x-ray coherent correlation spectroscopy (2DXCS) for the study of interactions between core-electron and valence transitions. This technique might find experimental applications in the future when very high…
We present a protocol for computing core-ionisation energies for molecules, which is essential for reproducing X-Ray photoelectron spectroscopy experiments. The electronic structure of both the ground state and the core-ionised states are…
We present a detailed study of the effect of the double core polarization (the polarization of the core electrons due to the simultaneous action of the electric dipole and parity-violating weak fields) for amplitudes of the s-s and s-d…
We propose a novel approach to electron correlation for multireference systems. It is based on particle-hole (ph) and particle-particle (pp) theories in the second-order, developed in the random phase approximation (RPA) framework for…
Vibrational polaritons are formed by strong coupling of molecular vibrations and photon modes in an optical cavity. Experiments have demonstrated that vibrational strong coupling can change molecular properties and even affect chemical…
Strong electron correlation effects in the photophysics of quasi-one-dimensional $\pi$-conjugated organic systems such as polyenes, polyacetylenes, polydiacetylenes, etc., have been extensively studied. Far less is known on correlation…
The screening of a 2p core-hole in Na clusters is investigated using density functional theory applied to an extended jellium model with an all-electron atom in the center. The study is related to recent experiments at the free electron…
It has been shown that the presence of a metal plate near a double quantum well with spatially separated electron and hole layers may lead to a drastic reconstruction of the system state with the formation of stable charged complexes of…
We present the implementation of an electronic-structure approach dedicated to ionization dynamics of molecules interacting with x-ray free-electron laser (XFEL) pulses. In our scheme, molecular orbitals for molecular core-hole states are…
Deep-lying core electrons carry highly localized, site-specific information that forms the basis of X-ray photoelectron spectroscopy. Accurately predicting their associated core ionization potentials (IPs) is a demanding theoretical task,…
Understanding the interaction of intense, femtosecond X-ray pulses with heavy atoms is crucial for gaining insights into the structure and dynamics of matter. One key aspect of nonlinear light-matter interaction was, so far, not studied…
A theoretical scheme for the analysis of experimental data on IR spectroscopy for a quantum particle in a double well potential (DWP) is suggested. The analysis is based on the trigonometric DWP for which the exact analytic solution of the…