Vibrational and rotational excitation effects of the N(²D) + D₂(X¹Σ_g ⁺) → ND(X³Σ⁺) + D(²S) reaction

An accurate NH2(X2A′′) CHIPR potential energy surface via extrapolation to the complete basis set limit and dynamics of the N(2D) + H2(X1Σ+g) reaction

“…23,24,74 This phenomenon indicates that the vibrational and rotational excitations of the reactant promote the effective transfer of the collision energies into the internal energies. 75 The trends of all ICSs are consistent, which increase drastically and then reach a plateau. For the given vibrational quantum number v = 0, the ICSs for the rotational quantum numbers j = 0, 4, 6 tend to be identical for the 0.1 to 0.15 eV collision energy range, which indicates that the effect of the rotational excitation on the ICSs is not obvious at the low collision energies when the rotational quantum number equals 0.…”

Including tunneling into the classical cross sections and rate constants for the N(2D) + H2 (v = 0, j = 0) reaction

“…To a good extent, total reactivity is governed by the entrance barrier crossing [18]. The process has been extensively studied both theoretically [19][20][21][22][23][24][25][26][27][28][29] and experimentally [30][31][32][33][34][35][36][37][38][39][40][41][42][43], in the last decades, because it is expected to play an important role in the chemistry of planetary atmospheres, in particular Titan's one. Besides, from a fundamental point of view, this process is a prototypical insertion reaction associated with a long-lived intermediate complex and has served as a test case for the development of statistical approaches [19].…”

The kinetics of X + H2 reactions (X = C(1D), N(2D), O(1D), S(1D)) at low temperature: recent combined experimental and theoretical investigations

“…A good description of such a feature in the corresponding PES [89,90] is crucial for the understanding of the mechanisms involved in the reaction. After some discussion for a correct interpretation of some product distributions [87,[91][92][93][94], it was finally suggested that the dynamics of the N( 2 D)+H 2 /D 2 reactions corresponds to an insertion mechanism [90,[95][96][97][98] with contributions from a direct abstraction pathway when the energy is sufficiently high [99,100] and contributions from excited electronic states are taken into account [101,102]. The importance of a complex-forming pathway dominating the process when the reaction proceeds via the ground electronic state was confirmed by the good performance of statistical methods to reproduce QM and experimental rotational and vibrational distributions [10,36], PTE distributions, laboratory angular distributions and TOF spectra measured by means of a CMB technique [103] and QM DCS [103].…”