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Monitoring ozone concentrations in the Earth's atmosphere using spectroscopic methods is a major activity which undertaken both from the ground and from space. However there are long-running issues of consistency between measurements made…
Calculations are reported on the rotation-vibration energy levels of the arsine molecule with associated transition intensities. A potential energy surface (PES) obtained from \textit{ab initio} electronic structure calculations is refined…
We introduce an accurate and efficient algebraic technique for the computation of the vibrational spectra of triatomic molecules, of both linear and bent equilibrium geometry. The full three-dimensional potential energy surface (PES), which…
This article covers few selected aspects of quantum theory of molecular rotations and vibrations. Triatomic molecules are the simplest systems, which show qualitative characteristics of larger polyatomic molecules. On the minimal example of…
Transition intensities for small molecules such as water and CO$_2$ can now be computed with such high accuracy that they are being used to systematically replace measurements in standard databases. These calculations use high accuracy ab…
Calculations of transition intensities for small molecules like H$_2$O, CO, CO$_2$ based on s high-quality potential energy surface (PES) and dipole moment surface (DMS) can nowadays reach sub-percent accuracy. An extension of this…
The rich information of electron energy-loss spectroscopy (EELS) comes from the complex inelastic scattering process whereby fast electrons transfer energy and momentum to atoms, exciting bound electrons from their ground states to higher…
Electron energy loss spectroscopy is consolidating as a powerful tool to explore electronic (as well as vibrational) excitations of matter, including molecules. Performed in a scanning transmission electron microscope, this technique is…
Calculation of the rotation-vibration spectrum of H3+, as well as of its deuterated isotopologues, with near-spectroscopic accuracy requires the development of sophisticated theoretical models, methods, and codes. The present paper reviews…
Experimental observations of multi-quantum relaxation of highly vibrationally excited NO scattering from Au(111) are a benchmark for the breakdown of Born-Oppenheimer approximation in molecule-surface systems. This remarkable vibrational…
A quantum-mechanical model to calculate the electron energy-loss spectra (EELS) for the system of a closely located metallic nanoshell and a molecule has been developed. At the resonance between the molecular excitation and plasmon modes in…
A new nine-dimensional potential energy surface (PES) and dipole moment surface (DMS) for silane have been generated using high-level \textit{ab initio} theory. The PES, CBS-F12$^{\,\mathrm{HL}}$, reproduces all four fundamental term values…
A procedure is developed to rigorously decompose experimental loss spectra of medium-energy electrons reflected from solid surfaces into contributions due to surface and volume electronic excitations. This can be achieved by analysis of two…
In astrophysics, atomic transition line opacity is a primary source of uncertainty in theoretical calculations of radiative transfer. Much of this uncertainty is dominated by the inability to resolve the lines in frequency, leading to the…
Rotation-vibration spectra of the nitric acid molecule, HNO\3, are calculated for wavenumbers up to 7000~\cm. Calculations are performed using a Hamiltonian expressed in internal curvilinear vibrational coordinates solved using a hybrid…
Spatial distributions of electrons ionized and scattered from ultra-low pressure gases are proposed and experimentally demonstrated as a method to directly measure the intensity of an ultra-high intensity laser pulse. Analytic models…
Line-by-line calculations are becoming the standard procedure for carrying spectral simulations. However, it is important to insure the accuracy of such spectral simulations through the choice of adapted models for the simulation of key…
Differential cross sections are computed for the title polar molecule using static interaction, exchange forces and correlation-polarisation effects as described in detail in the main text. The dipole effect is also reported via the dipole…
The variation with energy of the total cross section for elastic electron scattering from atoms of several elements is caused primarily by shape resonances corresponding to the formation of temporary negative ions. It is shown that such…
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…