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Register a new userExcitation and charge transfer in low-energy hydrogen atom collisions with neutral atoms: Theory, comparisons, and application to Ca
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Paul S. Barklem
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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 interactions in the neutral atom-hydrogen atom system, is presented. The calculation of potentials and non-adiabatic radial couplings using the method is demonstrated. The potentials are used together with the multi-channel Landau-Zener model to calculate cross sections and rate coefficients. The main feature of the method is that it employs asymptotically exact atomic wavefunctions, which can be determined from known atomic parameters. The method is applied to Li+H, Na+H, and Mg+H collisions, and the results compare well with existing detailed full-quantum calculations. The method is applied to the astrophysically important problem of Ca+H collisions, and rate coefficients are calculated for temperatures in the range 1000-20000 K.
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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 transfer of C i and of N i due to such collisions. We used a previously presented method that is based on an asymptotic two-electron linear combination of atomic orbitals (LCAO) model of ionic-covalent interactions for the adiabatic potential energies, combined with the multichannel Landau-Zener model for the collision dynamics. We find that charge transfer processes typically lead to much larger rate coefficients than excitation processes do, consistent with studies of other atomic species. Two-electron processes were considered and lead to non-zero rate coefficients that can potentially impact statistical equilibrium calculations. However, they were included in the model in an approximate way, via an estimate for the two-electron coupling that was presented earlier in the literature: the validity of these data should be checked in a future work.
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 Ti+H collisions have been studied theoretically using a method based on an asymptotic two-electron linear combination of an atomic orbitals model of ionic-covalent interactions in the neutral atom-hydrogen-atom system, together with the multichannel Landau-Zener model to treat the dynamics. Extensive calculations of charge transfer (mutual neutralization, ion-pair production), excitation and de-excitation processes in the two collisional systems are carried out for all transitions between covalent states dissociating to energies below the first ionic limit and the dominating ionic states. Rate coefficients are determined for temperatures in the range 1000 - 20 000 K in steps of 1000 K. Like for earlier studies of other atomic species, charge transfer processes are found to lead to much larger rate coefficients than excitation processes.
The previously developed technique for evaluation of charge-transfer and electron-excitation processes in low-energy heavy-ion collisions [I.I. Tupitsyn et al., Phys. Rev. A 82, 042701(2010)] is extended to collisions of ions with neutral atoms. The method employs the active electron approximation, in which only the active electron participates in the charge transfer and excitation processes while the passive electrons provide the screening DFT potential. The time-dependent Dirac wave function of the active electron is represented as a linear combination of atomic-like Dirac-Fock-Sturm orbitals, localized at the ions (atoms). The screening DFT potential is calculated using the overlapping densities of each ions (atoms), derived from the atomic orbitals of the passive electrons. The atomic orbitals are generated by solving numerically the one-center Dirac-Fock and Dirac-Fock-Sturm equations by means of a finite-difference approach with the potential taken as the sum of the exact reference ion (atom) Dirac-Fock potential and of the Coulomb potential from the other ion within the monopole approximation. The method developed is used to calculate the K-K charge transfer and K-vacancy production probabilties for the Ne$(1s^2 2s^2 2p^6)$ -- F$^{8+}(1s)$ collisions at the F$^{8+}(1s)$ projectile energies 130 keV/u and 230 keV/u. The obtained results are compared with experimental data and other theoretical calculations. The K-K charge transfer and K-vacancy production probabilities are also calculated for the Xe -- Xe$^{53+}(1s)$ collision.
We investigate the energy dependence and the internal-state dependence of the charge-exchange collision cross sections in a mixture of $^6$Li atoms and $^{40}$Ca$^+$ ions in the collision energy range from 0.2 mK to 1 K. Deliberately excited ion micromotion is used to control the collision energy of atoms and ions. The energy dependence of the charge-exchange collision cross section obeys the Langevin model in the temperature range of the current experiment, and the measured magnitude of the cross section is correlated to the internal state of the $^{40}$Ca$^+$ ions. Revealing the relationship between the charge-exchange collision cross sections and the interaction potentials is an important step toward the realization of the full quantum control of the chemical reactions at an ultralow temperature regime.
We present an experimental study on the rotational inelastic scattering of OH ($X^2Pi_{3/2}, J=3/2, f$) radicals with He and D$_2$ at collision energies between 100 and 500 cm$^{-1}$ in a crossed beam experiment. The OH radicals are state selected and velocity tuned using a Stark decelerator. Relative parity-resolved state-to-state inelastic scattering cross sections are accurately determined. These experiments complement recent low-energy collision studies between trapped OH radicals and beams of He and D$_2$ that are sensitive to the total (elastic and inelastic) cross sections (Sawyer emph{et al.}, emph{Phys. Rev. Lett.} textbf{2008}, emph{101}, 203203), but for which the measured cross sections could not be reproduced by theoretical calculations (Pavlovic emph{et al.}, emph{J. Phys. Chem. A} textbf{2009}, emph{113}, 14670). For the OH-He system, our experiments validate the inelastic cross sections determined from rigorous quantum calculations.
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