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Register a new userDetermining Reaction Pathways at Low Temperatures by Isotopic Substitution: The Case of BeD+ + H2O
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Trapped Be+ ions are a leading platform for quantum information science [1], but reactions with background gas species, such as H2 and H2O, result in qubit loss. Our experiment reveals that the BeOH+ ion is the final trapped ion species when both H2 and H2O exist in a vacuum system with cold, trapped Be+. To understand the loss mechanism, low-temperature reactions between sympathetically cooled BeD+ ions and H2O molecules have been investigated using an integrated, laser-cooled Be+ ion trap and high-resolution Time-of-Flight (TOF) mass spectrometer (MS) [2]. Among all the possible products,BeH2O+, H2DO+, BeOD+, and BeOH+, only the BeOH+ molecular ion was observed experimentally, with the assumed co-product of HD. Theoretical analyses based on explicitly correlated restricted coupled cluster singles, doubles, and perturbative triples (RCCSD(T)-F12) method with the augmented correlation-consistent polarized triple zeta (AVTZ) basis set reveal that two intuitive direct abstraction product channels, Be + H2DO+ and D + BeH2O+, are not energetically accessible at the present reaction temperature (~150 K). Instead, a double displacement BeOH+ + HD product channel is accessible due to a large exothermicity of 1.885 eV through a submerged barrier in the reaction pathway. While the BeOD+ + H2 product channel has a similar exothermicity, the reaction pathway is dynamically unfavourable, as suggested by a Sudden Vector Projection analysis. This work sheds light on the origin of the loss and contaminations of the laser-cooled Be+ ions in quantum-information experiments.
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Two isotopic chemical reactions, $mathrm{Ne}^*$ + NH$_3$, and $mathrm{Ne}^*$ + ND$_3$, have been studied at low collision energies by means of a merged beams technique. Partial cross sections have been recorded for the two reactive channels, namely $mathrm{Ne}^*$ + NH$_3$ $rightarrow$ Ne + NH$_3^+$ + $e^-$, and $mathrm{Ne}^*$ + NH$_3$ $rightarrow$ Ne + NH$_2^+$ + H + $e^-$, by detecting the NH$_3^+$ and NH$_2^+$ product ions, respectively. The cross sections for both reactions were found to increase with decreasing collision energy, $E_{coll}$, in the range 8 $mu$eV$<E_{coll}<$ 20 meV. The measured rate constant exhibits a curvature in a log(k)-log($E_{coll}$) plot from which it is concluded that the Langevin capture model does not properly describe the $mathrm{Ne}^*$ + NH$_3$ reaction in the entire range of collision energies covered here. Calculations based on multichannel quantum defect theory were performed to reproduce and interpret the experimental results. Good agreement was obtained by including long range van der Waals interactions combined with a 6-12 Lennard-Jones potential. The branching ratio between the two reactive channels, $Gamma = frac{[NH_2^+]}{[NH_2^+]+[NH_3^+]}$, is relatively constant, $Gammaapprox 0.3$, in the entire collision energy range studied here. Possible reasons for this observation are discussed and rationalised in terms of relative time scales of the reactant approach and the molecular rotation. Isotopic differences between the $mathrm{Ne}^*$ + NH$_3$ and $mathrm{Ne}^*$ + ND$_3$ reactions are small, as suggested by nearly equal branching ratios and cross sections for the two reactions.
We study the low-temperature charge transfer reaction between a neutral atom and an ion under the influence of near-resonant laser light. By setting up a multi-channel model with field-dressed states we demonstrate that the reaction rate coefficient can be enhanced by several orders of magnitude with laser intensities of $10^6$ W/cm$^2$ or larger. In addition, depending on laser frequency one can induce a significant enhancement or suppression of the charge-exchange rate coefficient. For our intensities multi-photon processes are not important.
Rates for rotational excitation of HC3N by collisions with He atoms and H2 molecules are computed for kinetic temperatures in the range 5-20K and 5-100K, respectively. These rates are obtained from extensive quantum and quasi-classical calculations using new accurate potential energy surfaces (PES).
Formation of MgB2 by reactions of Mg with B6Si and Mg with B were compared, the former also producing Mg2Si as a major product. Compared to the binary system, the ternary reactions for identical time and temperature were more complete at 750 C and below, as indicated by higher diamagnetic shielding and larger x-ray diffraction peak intensities relative to those of Mg. MgB2 could be produced at temperatures as low as 450 C by the ternary reaction. Analyses by electron microscopy, x-ray diffraction, and of the upper critical field show that Si does not enter the MgB2 phase.
Context. It is generally agreed that hydrogenation reactions dominate chemistry on grain surfaces in cold, dense molecular cores, saturating the molecules present in ice mantles. Aims. We present a study of the low temperature reactivity of solid phase isocyanic acid (HNCO) with hydrogen atoms, with the aim of elucidating its reaction network. Methods. Fourier transform infrared spectroscopy and mass spectrometry were employed to follow the evolution of pure HNCO ice during bombardment with H atoms. Both multilayer and monolayer regimes were investigated. Results. The hydrogenation of HNCO does not produce detectable amounts of formamide (NH2CHO) as the major product. Experiments using deuterium reveal that deuteration of solid HNCO occurs rapidly, probably via cyclic reaction paths regenerating HNCO. Chemical desorption during these reaction cycles leads to loss of HNCO from the surface. Conclusions. It is unlikely that significant quantities of NH2CHO form from HNCO. In dense regions, however, deuteration of HNCO will occur. HNCO and DNCO will be introduced into the gas phase, even at low temperatures, as a result of chemical desorption.
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