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The cross section and rate constants for the title reaction are calculatedfor all the spin-orbit states of N$^+$($^3P_{J_A}$) using two statisticalapproaches, one purely adiabatic and the other one mixing quantum capture forthe entrance channel and adiabatic treatment for the products channel. This ismade by using a symmetry adapted basis set combining electronic (spin andorbital) and nuclear angular momenta in the reactants channel. To this aim,accurate {\it ab initio} calculations are performed separately for reactantsand products. In the reactants channel, the three lowest electronic states(without spin-orbit couplings) have been diabatized, and the spin-orbitcouplings have been introduced through a model localizing the spin-orbitinteractions in the N$^+$ atom, which yields accurate results as compared to{\it ab initio} calculations including spin-orbit couplings. For the products,eleven purely adiabatic spin-orbit states have been determined with {\it abinitio} calculations. The reactive rate constants thus obtained are in verygood agreement with the available experimental data for several ortho-H$_2$fractions, assuming a thermal initial distribution of spin-orbit states. Therate constants for selected spin-orbit $J_A$ states are obtained, to provide aproper validation of the spin-orbit effects to obtain the experimental rateconstants.

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

Spin-orbit transitions in the N$^+$($^3P_{J_A}$) + H$_2$ $\rightarrow$  NH$^+$($X^2\Pi$, $^4\Sigma^-$)+ H($^2S$) reaction, using adiabatic and mixed  quantum-adiabatic statistical approaches