A time-dependent quantum dynamical study of the O( 3 P) + D 2 + → OD + + D reaction

Effect of isotope on state-to-state dynamics for reactive collision reactions O(3P)+H2+→OH++H and O(3P)+H2+→OH+H+ in ground state 12A″ and first excited 12A′ potential energy surfaces*

“…The Meng group [19] calculated the reaction probabilities and integral cross-section of the O( 3 P) + H + 2 → OH + + H reac-tion and studied the effect of vibrational and rotational excitation of the reactant by using the time-dependent quantum wave packet through using the split operator method. Zhang et al [20] studied the time-dependent quantum dynamics of the O( 3 P) + D + 2 → OD + + D for the ground 1 2 A PES, and obtained the initial-state-resolved reaction probabilities, integral cross-sections (ICSs), and rate constants. Martínez et al [21] used the real wave packet (RWP) method to calculate the cross-sections and used the QCT method to investigate the scalar properties (cross-sections, average fractions of energy, and product vibrational distributions) and vector properties of the O + H + 2 reaction for the 1 2 A and 1 2 A PESs, and to determine the microscopic reaction mechanism (direct mechanism and complex mechanism).…”

Experimental study of the proton-transfer reaction C + H2+ → CH+ + H and its isotopic variant (D2+)

“…[12][13][14] Three-atom reaction systems represent the state of the art, but even there the various QM methods have yet to converge. [15][16][17][18][19] Four-atom systems are just beyond current QM capabilities. 14,20,21 Due to these limitations, the vast majority of theoretical dynamics data have been determined using either the quasi-classical trajectory (QCT) method, 22 phase space theory, 23,24 or a variety of capture models, 25,26 among them the widely used Langevin-Gioumousis-Stevenson (LGS) model.…”

“…For these reasons, reactions involving H 2 + and its isotopic variants undergoing proton transfer with neutral atoms have been the focus for numerous QM and QCT dynamics investigations. Over the past five or so years, theoretical studies have been performed for reactions with He, [30][31][32] Li, 33,34 O, [16][17][18][19] Ne, [35][36][37][38] and Ar. 39 Earlier works can be found in the bibliographies of the cited references.…”