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

We investigate the charge transfer mechanism in the collisions of helium ions on nitric oxide using a molecular description framework with consideration of the orientation of the projectile toward the target. The anisotropy of the collision…

In the aim of completing our previous efforts devoted to local and Rydberg transitions in organic compounds, we provide a series of highly-accurate vertical transition energies for intramolecular charge-transfer transitions occurring in…

We propose a novel extension of the standard coupled-channels framework for heavy-ion reactions in order to analyze fusion reactions at deep subbarrier incident energies. This extension simulates a smooth transition between the diabatic…

Diabatic states and the couplings between them are important for quantifying, elucidating, and predicting the rates and mechanisms of many chemical and biochemical processes. Here, we propose and investigate approaches to accurately compute…

Mixed quantum/classical theory (MQCT) for the treatment of rotationally inelastic transitions during collisions of two identical molecules, described either as indistinguishable or distinguishable partners, is reviewed. The treatment of two…

The H$_2$+H$_2$ system has long been considered as a benchmark system for ro-vibrational energy transfer in bimolecular collisions. However, most studies thus far have focused on collisions involving H$_2$ molecules in the ground…

In high-energy heavy-ion collisions, the correlations between the emitted particles can be used as a probe to gain insight into the charge creation mechanisms. In this Letter, we report the first results of such studies using the electric…

The single-centre convergent close-coupling approach to ion-atom collisions has been extended to model collisions involving arbitrary multi-electron atoms and partially stripped ions. This is accomplished by generating a set of target…

Charge-transfer cold Yb$^+$ + Rb collision dynamics is investigated theoretically using high-level {\it ab initio} potential energy curves, dipole moment functions and nonadiabatic coupling matrix elements. Within the scalar-relativistic…

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 static and dynamic electric multipolar polarizabilities and second hyperpolarizabilities of the H$_2^+$, D$_2^+$, and HD$^+$ molecular ions in the ground and first excited states are calculated nonrelativistically using explicitly…

A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…

We present a new detailed model of the He I collisional-recombination spectrum based on the most up-to-date atomic data. The model accounts for radiative transfer effects and the influence of a non-zero optical depth in He I lines arising…

New experiments were proposed recently to investigate the regime of cold atomic and molecular ion-atom collision processes in a special hybrid neutral-atom--ion trap under high vacuum conditions. The collisional cooling of laser pre-cooled…

Multichannel quantum defect theory is applied in the treatment of the dissociative recombination and vibrational excitation processes for the BeD$^+$ ion in the twenty four vibrational levels of its ground electronic state…

Intermolecular charge-transfer is a highly important process in biology and energy-conversion applications where generated charges need to be transported over several moieties. However, its theoretical description is challenging since the…

The mutual neutralization of H^+ and H^- ions at low collision energies is studied by means of a molecular close-coupling approach. All degrees of freedom are treated at the full quantum level taking into account also the identity of the…

Emission lines from highly-excited states (n >= 5) of H- and He-like ions have been detected in astrophysical sources and fusion plasmas. For such excited states, R-matrix or distorted wave calculations for electron-impact excitation are…

Modern density functional theory (DFT) calculations employ the Kohn-Sham (KS) system of non-interacting electrons as a reference, with all complications buried in the exchange-correlation energy (Exc). The adiabatic connection formula gives…

The electron-electron correlation term in two-atomic collision is the most important, most difficult term to obtain the effective interatomic potential. Generally the H and H collision is a four center problem. It is extremely difficult to…