相关论文: Energy-transfer Quantum Dynamics of HeH$^+$ with H…
Using the ab initio computed Potential Energy Surface (PES) for the electronic interaction of the MgH$^+$ ($^1\Sigma$) ion with the He($^1$S) atom, we calculate the relevant state-changing rotationally inelastic collision cross sections…
The low-temperature (up to about 100K) collisional (de)excitation cross sections are computed using the full coupled-channel (CC) quantum dynamics for both Li$_2$ and Li$_2^+$ molecular targets in collision with $^4$He. The interaction…
We present an extensive range of quantum calculations for the state-changing rotational dynamics involving two simple molecular anions which are expected to play some role in evolutionary analysis of chemical networks in the Interstellar…
Inelastic low-energy (0--1 eV) collisions of electrons with HeH$^+$ cations are treated theoretically, with a focus on the rovibrational excitation and dissociative recombination (DR) channels. In an application of {\it ab initio}…
In light of its ubiquitous presence in the interstellar gas, the chemistry and reactivity of the HCO+ ion requires special attention. The availability of up-to-date collisional data between this ion and the most abundant perturbing species…
A close coupling quantum-mechanical calculation is performed for rotational energy transfer in a HD+HD collision at very low energy, down to the ultracold temperatures: $T \sim 10^{-8}$ K. A global six-dimensional H$_2$-H$_2$ potential…
Data for inelastic processes due to hydrogen atom collisions with iron are needed for accurate modelling of the iron spectrum in late-type stars. Excitation and charge transfer in low-energy Fe+H collisions is studied theoretically using a…
Collisional excitation rate coefficients play an important role in the dynamics of energy transfer in the interstellar medium. In particular, accurate rotational excitation rates are needed to interpret microwave and infrared observations…
A theoretical method for the estimation of cross sections and rates for excitation and charge transfer processes in low-energy hydrogen atom collisions with neutral atoms, based on an asymptotic two-electron model of ionic-covalent…
We have studied the fundamental rotational relaxation and excitation collision of OH- J=0 <-> 1 with helium at different collision energies. Using state-selected photodetachment in a cryogenic ion trap, the collisional excitation of the…
Rotational transitions in molecular hydrogen collisions are computed. The two most recently developed potential energy surfaces for the H2-H2 system are used from the following works: 1) A.I. Boothroyd, P.G. Martin, W.J. Keogh, M.J.…
Modeling of molecular emission from interstellar clouds requires the calculation of rates for excitation by collisions with the most abundant species. The present paper focuses on the calculation of rate coefficients for rotational…
Data for inelastic processes due to hydrogen atom collisions with manganese and titanium are needed for accurate modeling of the corresponding spectra in late-type stars. In this work excitation and charge transfer in low-energy Mn+H and…
Motivated by recent observations with Herschel/PACS, and the availability of new rate coefficients for the collisional excitation of CO (Yang et al. 2010), the excitation of warm astrophysical CO is revisited with the use of numerical and…
Collisional (de-)excitation of H$_{2}$ by helium plays an important role in the thermal balance and chemistry of various astrophysical environments, making accurate rate coefficients essential for the interpretation of observations of the…
Rate coefficients for rotational transitions in H_2 induced by H_2 impact are presented. Extensive quantum mechanical coupled-channel calculations based on a recently published (H_2)_2 potential energy surface were performed. The potential…
We construct the velocity map images of the proton transfer reaction between helium and molecular hydrogen ions H2+. We perform simulations of imaging experiments at one representative total collision energy taking into account the inherent…
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…
The paper presents a theoretical study of the dynamics of the H + HCl system on the potential energy surface (PES) of Bian and Werner (Bian, W.; Werner, H. -J., J. Chem. Phys. 2000, 112, 220). A time-dependent wave packet approach was…
Rate coefficients for inelastic Na+H collisions are calculated for all transitions between the ten levels up to and including the ionic state (ion-pair production), namely Na(3s,3p,4s,3d,4p,5s,4d,4f,5p)+H(1s) and Na+ + H-. The calculations…