Abstract
The time-dependent wave packet quantum dynamics studies for the Mg+(3p) + HD → MgH+/MgD+ + D/H diabatic reaction are carried out for the first time on recently developed diabatic YHWCH potential energy surfaces [Phys. Chem. Chem. Phys., 2018, 20, 6638–6647]. The results of reaction probabilities and total integral cross sections show a dramatic preference to the formation of MgD+ over MgH+ owing to the insertion reaction mechanism in the title reaction. The MgD+/MgH+ branching ratio witnesses a monotonic decrease from 10.58 to 3.88 at collision energy range of 0.01 to 0.20 eV, and at the collision energy of 0.114 eV, it is close to the experimental value of 5. The rovibrational state-resolved ICSs of the two channels show the products MgD+ have higher vibrational excitation and hotter rotational state distributions. The opacity function P(J) suggests that the MgH+ + D channel and MgD+ + H channel are dominated by high-b and low-b collisions, respectively. Both forward and backward scattering peaks are found in the differential cross section curves, whereas the angle distributions of products are not strictly forward-backward symmetric because of the short lifetime of the complex in the reaction.
Highlights
The time-dependent wave packet quantum dynamics studies for the Mg+(3p) + HD → MgH+/MgD+ + D/H diabatic reaction are carried out for the first time on recently developed diabatic YHWCH potential energy surfaces [Phys
The dynamics calculations in this paper are based on the YHWCH diabatic potential energy surface (PES) of MgH2+ system[23]
To facilitate the analysis of dynamics results, the schematic reaction path of the Mg+(3p) + HD reaction is shown in Fig. 1 according to the YHWCH diabatic PESs
Summary
The time-dependent wave packet quantum dynamics studies for the Mg+(3p) + HD → MgH+/MgD+ + D/H diabatic reaction are carried out for the first time on recently developed diabatic YHWCH potential energy surfaces [Phys. The reactions of laser-cooled alkaline earth metal ions, such as Be+, Mg+ and Ca+, with hydrogen and its isotopic counterparts were performed in ion trap apparatus, and the cooled ions can be used as coolant to sympathetically cool the products of molecular ions[14,15,16,17,18] In theory, these reactions are favorite objects to study cold and ultracold reaction dynamics. The PESs were based on ab initio energy points by using the complete-active-space self-consistent field method with the aug-cc-pvtz basis set They provided a qualitative explanation for the formation of MgD+ and MgH+ ions in the cold ion trap experimentally. To obtain more detailed dynamics information for this reaction system, especially to study the different dynamical behaviors between the MgH+ + D and MgD+ + H channels under strong isotope effects and reveal the reaction mechanism, the TDWP calculations are carried out on the YHWCH diabatic PESs in the present work
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