Vibrational effects in the quantum dynamics of the H + D₂⁺ charge transfer reaction

Figures & data

Figure 1. Features of the 3 x 3 PES's describing the H+D${}_2^{+}$ $\to$ H${}^{+}$ + D${}_2$ charge transfer process, where r is the D${}_2$ internuclear distance and R is the distance between H and the centre-of-mass of D${}_2$. (a) Potential of D${}_2$ and D${}_2^{+}$ at very long distance of H atom, showing the vibrational levels on each. The energies of D${}_2^{+}$(v) are 2.056, 2.251 and 2.439 eV, for v = 0, 1 and 2, respectively. The energies of D${}_2$(v') are 1.902, 2.202, 2.487 and 2.758 for v' = 5,6, 7 and 8, respectively. (b) Adiabatic potential energies of the first 2 singlet electronic states as a function of R, for $r=r_c$ and at a T-shaped configuration. The diabatic coupling between the two diabatic energies are also shown.

Figure 2. Vibrationally resolved reaction probability for J = 0 H+D${}_2^{+}$(v = 0,j = 0) (left panels), H+D${}_2^{+}$(v = 1,j = 0) (middle panels), and H +D${}_2^{+}$(v = 2,j=0) (right panels), towards the inelastic charge transfer, NRCT (H${}^{+}$+D${}_2$, in the top panels), the exchange reactive channel, ER (H+HD${}^{+}$, in the middle panels) and reactive charge transfer, RCT, channels (D${}^{+}$ +HD, in the bottom panels).

Figure 3. Reaction probability for different J values in H+D${}_2^{+}$(v=0) (left panels), H+D${}_2^{+}$(v = 1) (middle panels), and H +D${}_2^{+}$(v = 2) (right panels), towards the inelastic charge transfer, NRCT (H${}^{+}$+D${}_2$), in the top panels, the exchange reactive channel, ER (H+HD${}^{+}$), in the middle panels and the reactive charge transfer, RCT, channels (D${}^{+}$ +HD), in the bottom panels.

Figure 4. Reaction cross section for H+D${}_2^{+}$(v = 0, 1 and 2) towards the inelastic charge transfer, NRCT (H${}^{+}$+D${}_2$, in the top panel), the exchange reactive channel, ER (H+HD${}^{+}$, in the middle panel) and the reactive charge transfer, RCT, channels (D${}^{+}$ +HD, in the bottom panel). The experimental values are taken from Ref.[5,6].

Figure 5. Vibrationally resolved state-to-state cross section for H+D${}_2^{+}$(v=0, 1 and 2) towards the inelastic charge transfer, NRCT (H${}^{+}$+D${}_2$(v'), in the left panels), and the reactive charge transfer, RCT, channels (D${}^{+}$ +HD(v'), in the right panels).

Figure 6. NRCT probabilities obtained in $\mathrm{H}+{\mathrm{D}}_2^{+}(\mathrm{v}=2)$ collisions at several J values using the ‘exact’ wave packet results (WP) and the approximated time independent close coupling (TICC) results, as described in the text.

Figure 7. NRCT cross section obtained in H + D${}_2^{+}$(v = 2) collisions comparing the total NRCT ‘exact’ wave packet results (WP), the state-to-state wave packet cross section for D${}_2$(v' = 7), and the approximated time independent close coupling (TICC) results. The experimental values are taken from Ref.[5,6].

V.M. Andrianarijaona, J.J. Rada, R. Rejoub and C.C. Havener, J. Phys.: Conf. Ser. 194, 012043 (2009). doi:https://doi.org/10.1088/1742-6596/194/1/012043.

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V.M. Andrianarijaona, L.M. Wegley, A.Z. Watson, M. Andrianarijaona, C.P. DeGuzman, K. Kim, E.J. Nuss, J.J. Taylor, R.L. Wilson, R.T. Zhang, D.G. Seely and C.C. Havener, AIP. Conf. Proc. 2160, 070005 (2019). doi:https://doi.org/10.1063/1.5127728.

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