Time dependent quantum dynamics study of the O++H2(v=,j=)→OH++H ion-molecule reaction and isotopic variants (D2,HD)

Abstract

The time dependent real wave packet method using the helicity decoupling approximation was used to calculate the cross section evolution with collision energy (excitation function) of the O++H2(v=0,j=0)-->OH++H reaction and its isotopic variants with D2 and HD, using the best available ab initio analytical potential energy surface. The comparison of the calculated excitation functions with exact quantum results and experimental data showed that the present quantum dynamics approach is a very useful tool for the study of the selected and related systems, in a quite wide collision energy interval (approximately 0.0-1.1 eV), involving a much lower computational cost than the quantum exact methods and without a significant loss of accuracy in the cross sections.

Dynamics of the O + H2+ → OH+ + H, OH + H+ proton and hydrogen atom transfer reactions on the two lowest potential energy surfaces

“…For each initial condition (E col = 0.05-0.50 eV, v = 0, j = 0) batches of 1.0 Â 10 5 trajectories were calculated on both PESs The statistical error (one standard deviation) of the cross sections was less than 0.15% for all conditions studied, whereas in the case of the product state distributions the standard deviation was maintained below 2%. Additional QCT calculations were also Some calculations were also carried out (E col r 0.50 eV, v = 0, j = 0) by means of the time dependent real wave packet quantum method, 20 using the centrifugal sudden approximation, 21 which has been applied to a wide range of reactions 22 and is quite satisfactory for this 2 and related systems, 3,6 in order to compare the quantum and quasiclassical cross section results. Basically, the RWP-CS method propagates the real part of a wave packet under the action of an inverse cosine mapping of a shifted and scaled Hamiltonian operator, using the Chebyshev's iterations.…”

“…1 and 2). Besides, the O( 3 P) + H 2 + system is related to other interesting ionic systems as, e.g., the X( 1 S) + H 2 + -XH + + H (X = He, Ne, Ar) 3,4 and O + ( 4 S) + H 2 + -OH + + H 5,6 reactions, from which a lot has been learned from the reaction dynamics perspective. Furthermore, although the H 2 O molecule and the related ionic species (O + , OH + , H 2 O + , H 3 O + , etc.)…”

State-to-State Dynamics of the Ne + HeH+ (v = 0, j = 0) → NeH+(v′, j′) + He Reaction

“…This type of behavior has been observed for other barrierless exothermic reactions. 23,[58][59][60][61][62][63] However, in the case of (v 0 , j 0 ) = (0,0), an increasing behavior of the probabilities is noticed in the high energy regime for small Js. For J = 50, P(E) become remarkably smaller and resonances are much broader.…”

Quantum wave-packet studies on ion–molecule reaction with and without Coriolis-coupling effect

“…Due to the important role in the interstellar media, plasmas and combustion processes, the ion-molecule reactions have attracted a great deal of attention in recent decades [1][2][3][4][5][6]. And as a three-atom system, O + +H 2 →OH + +H has been regarded as a typical ion-molecule reaction.…”