相关论文: He2+-He charge transfer collisions using a 27-stat…

The elastic scattering and resonant charge transfer integral cross sections in $\rm{H}(1s) + \rm{H^+}$ collisions are computed for the center-of-mass energy range of $10^{-10}-10$ eV. Fully quantal and semiclassical approaches are utilized…

Collisional heavy ion double charge exchange (DCE) reactions, induced by second order nucleon-nucleon interactions, are shown to provide access to the two-body transition densities of the complementary DCE transitions in the interacting…

Low-energy inelastic collisions with neutral hydrogen atoms are important processes in stellar atmospheres, and a persistent source of uncertainty in non-LTE modelling of stellar spectra. We have calculated and studied excitation and charge…

The resonant transfer of energy from the inversion sublevels in NH$_3$ to He atoms in triplet Rydberg states with principal quantum number $n=38$ has been controlled using electric fields below 15 V/cm in intrabeam collisions at…

Photoinduced charge-transfer processes play a key role for novel photovoltaic phenomena and devices. Thus, the development of ab initio methods that allow for an accurate and computationally inexpensive treatment of charge-transfer…

We investigate a diabatization procedure that localizes charges (in real space) and localizes spins (in spin space) for open-shell systems that exhibit charge transfer in the presence of spin-orbit coupling. The procedure is applied to a…

Quantum-mechanical close-coupling calculations for state-to-state cross sections and thermal rates are reported for H2+H2 collisions. Two recently developed potential energy surfaces (PES) for the H2-H2 system are applied, namely, the…

We report pressure broadening coefficients for the 21 electric-dipole transitions between the eight lowest rotational levels of ortho-H$_2$O and para-H$_2$O molecules by collisions with He at temperatures from 20 to 120 K. These…

We present benchmark integrated and differential cross-sections for electron collisions with H$_2$ using two different theoretical approaches, namely, the R-matrix and molecular convergent close-coupling (MCCC). This is similar to…

We consider the spin-exchange (SE) cross section in electron scattering from $^3$He\,{\scriptsize II}, which drives the hyperfine-changing \hbox{3.46 cm} (8.665 GHz) line transition. Both the analytical quantum defect method --- applicable…

Theoretical investigation of the dissociative recombination (DR) of NeH+ with low-energy electrons in the regime where the process occurs without direct potential energy curve crossings is presented. The calculations are performed using…

Inelastic collisions and elementary chemical reactions proceeding through the formation and subsequent decay of an intermediate collision complex, with an associated deep well on the potential energy surface, pose a challenge for accurate…

We have carried out a thorough benchmark of the FDE-ET method for calculating hole transfer couplings. We have considered 10 exchange-correlation functionals, 3 non-additive kinetic energy functionals and 3 basis sets. Overall, we conclude…

This article solves two major tasks that frequently arise in the theory of electron collisions with a target molecular cation. First, it extends the energy-dependent frame transformation treatment(EDFT), which is needed to map fixed-nuclei…

Heavy ion double charge exchange reactions are described by sequential meson-exchange, corresponding to a double single charge exchange (DSCE) reaction mechanism. The theoretical formulation is discussed. The fully quantum mechanical…

Electron-impact cross sections for the dissociation process of vibrationally excited He2+ molecular ion, as a function of the incident electron energy are calculated for the dissociative transition X2\Sigma+u \to A2\Sigma+g by using the…

We present two improvements to the tight-binding approximation of time-dependent density functional theory (TD-DFTB): Firstly, we add an exact Hartree-Fock exchange term, which is switched on at large distances, to the ground state…

The character of an electronically excited state is one of the most important descriptors employed to discuss the photophysics and photochemistry of transition metal complexes. In transition metal complexes, the interaction between the…

Calculations are performed for electron collision with the methylene molecular ion CH$_2^+$ in its bent equilibrium geometry, with the goal to obtain cross sections for electron impact excitation and dissociation. The polyatomic version of…

As a fundamental process in atomic physics, charge exchange relies on quantum state-resolved data that is crucial for various fields such as astrophysics and plasma physics. However, there remains a g in the research on multi-electron…