Effects of Reagent Rotation on Stereodynamics Information of the Reaction O(1

Abstract

Quasiclassical trajectory (QCT) method has been used to investigate stereodynamics information of the reaction O( 1 D)+H2 → OH+H on the DK (Dobbyn and Knowles) potential energy surface (PES) at a collision energy of 23.06 kcal/ mol, with the initial quantum state of reactant H2 being set for v = 0 (vibration quantum number) and j = 0-5 (rotation quantum number). The PDDCSs (polarization dependent differential cross sections) and the distributions of P(θr), P(ør), P(θr, ør) have been presented in this work. The results demonstrate that the products are both forward and backward scattered. As j increases, the backward scattering becomes weaker while the forward scattering becomes slightly stronger. The distribution of P(θr) indicates that the product rotational angular momentum j′ tends to align along the direction perpendicular to the reagent relative velocity vector k, but this kind of product alignment is found to be rather insensitive to j. Furthermore, the distribution of P(ør) indicates that the rotational angular momentum vector of the OH product is preferentially oriented along the positive direction of y-axis, and such product orientation becomes stronger with increasing j.

Theoretical Study of Reagent Rotational Excitation Effect on the Stereodynamics of H + LiF→HF+Li Reaction

“…Generally speaking, the values of the reaction probability are small and change little at all rotational levels and impact parameters which means that the reaction probability doesn't strongly depend on the rotational levels. The similar phenomenon has also been observed in reactions like H+O 2 [50−52], O+H 2 [53] and other reactions [54,55] which may attribute to the deep well on the potential energy surface in this type of reactions.…”

Low-Temperature Experimental and Theoretical Rate Constants for the O(1D) + H2 Reaction

“…The kinetics of the O­( 1 D) + H 2 reaction have previously been investigated experimentally both at room temperature − and over a range of temperatures. ,, These studies have shown that the reaction is fast ( k O(1D)+H2 ≥ 10 –10 cm 3 s –1 ) and displays only weak variations of the rate constant as a function of temperature in the range of 195–420 K. ,, There are also numerous studies of the dynamical aspects of the O­( 1 D) + H 2 reaction at both the experimental − and theoretical ,− levels, employing a variety of theoretical techniques covering statistical theory, ,, quasi-classical trajectory (QCT) methods, ,− ,,, as well as approximate and detailed quantum mechanical (QM) calculations. ,,,− ,− ,, As an insertion-type reaction that typically involves deep potential wells, the use of QM methods is computationally expensive given the need to treat large numbers of bound quantum states. Consequently, in recent years, there has been a significant effort to develop novel theoretical strategies to treat such systems efficiently while simultaneously providing an accurate description of QM effects such as zero-point energy and tunneling.…”

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

“…The dynamics of the process and its corresponding deuterated counterparts has been the subject of a number of studies over the years both from the experimental [1,124,125,128,129,[132][133][134][135][136][137][138][139][140][141][142][143][144][145] and theoretical side [1,9,31,42,120,121,125,140,141,[145][146][147][148][149][150][151][152][153][154][155][156][157][158][159]. The dynamics of the O( 1 D)+H 2 reaction at 56 meV collision energy was found to correspond to an insertion process [1,140], and the comparison of TDWP calculations and Rydberg H-atom TOF spectroscopic measurements on the O( 1 D)+HD → OH+D reaction at 74 meV reveals that the ground PES was enough to describe the overall dynamics in terms of a lon...…”