Figure 1

Eigenvalues and expectation values of the operator $\widehat{l_z}$ for diabatic states evaluated at $R_{\text{Rb-NH}}=16.0a_0$ as a function of the Jacobi angle $\gamma$. (a) Eigenvalues in the adiabatic basis. (b) Eigenvalues in the adiabatic basis with damping function of Eq. (3). (c) Expectation values of $\widehat{l_z}$ for final diabatic states. The absolute values of these numbers provide the $\Lambda$ labels of the diabatic states $\left({}^2\Sigma ,{}^2\Pi ,{}^2\Delta \right)$.Reuse & Permissions

Figure 2

(Color online) (a) Non-spin-orbit CI results at $\gamma =180°$. (b) Final spin-orbit surfaces used in the study, obtained by adding the spin-orbit term by hand to the diabatic basis; $\gamma =180°$.Reuse & Permissions

Figure 3

Long-range behavior of surfaces; $\gamma =180°$.Reuse & Permissions

Figure 4

Spin-orbit results using a smaller nine orbital valence space CI; $\gamma =30°$. Spline-interpolated surfaces calculated from diabatic states adding the spin-orbit interaction by hand (lines) compared with spin-orbit CI results (points). The asymptotes are not correct for this test calculation.Reuse & Permissions

Figure 5

(Color online) Results of scattering calculations: the probability per collision for a transition from the lowest rovibrational state of ${}^2\Delta$ $\left(\text{NH}{}^1\Delta \times \text{Rb}{}^{2}S\right)$ to other electronic states as a function of collision energy, for $J=0$. The four unique initial states are described in the text. The thick red (dark gray) line is the probability for transition to any of the $\text{Rb}\left({}^{2}P\right)$ channels; the thin green (light gray) line is that for a transition to any of the ground ${}^{2,4}\Sigma$ channels; the dots mark the probability of staying in the ${}^2\Delta$ channel space. The arrow marks the energy at which the ${{}^{2}P}_{3/2}$ channels become open.Reuse & Permissions

Figure 6

(Color online) Results of time-dependent wave-packet propagation described in the text. The density, in arbitrary units, integrated over $\gamma$, on each electronic channel is shown as a function of the time of propagation and the value of $R$. The results for the last ${}^4\Sigma$ state are the same as the one shown, i.e., insufficient density to be visible on the plot. The first contour is at $\frac{1}{10}\text{th}$ the value of the second one, and the spacing is linear. The states are in the same order (left to right, top to bottom) as in Table .Reuse & Permissions

Figure 7

(Color online) Time-dependent wave-packet propagation described in the text. Each frame is a snapshot of the wave packets on each adiabatic curve. The curves are drawn with black lines and the wave packets on each of these curves are drawn above and below the corresponding curve. Each adiabatic curve corresponds to a different diabatic electronic channel and these are distinguished by the color of the wave packet (online only). Green denotes the ${}^2\Delta$ channels including the incident one, blue denotes $\text{Rb}\left({}^{2}P\right)$ channels, red denotes the anion state, and orange denotes the ground-state ${}^2\Sigma$ and ${}^4\Sigma$ channels. For readers of the black and white version, the electronic states may be distinguished as follows. The curves in the left panels fall into three groups according to their asymptotes, which from lowest to highest energy are 1) ground state ${}^2\Sigma$ and ${}^4\Sigma$; 2) ${}^2\Delta$ and Rb ${}^{2}P$; 3) anion. The ${}^2\Delta$ and Rb ${}^{2}P$ curves may be distinguished in the right panels, where the former appear light gray and the latter appear dark gray. The wave packet is incident in the ground rotational ${}^2\Delta \left|\Omega \right|=3/2$ channel.Reuse & Permissions