Crossed molecular beams and quasiclassical trajectory studies of the reaction O(1D)+H2(D2)

Abstract

Articles you may be interested inDynamics of the C ( D 1 ) + D 2 reaction: A comparison of crossed molecular-beam experiments with quasiclassical trajectory and accurate statistical calculationsThe O ( 1 D)+ H 2 reaction at 56 meV collision energy: A comparison between quantum mechanical, quasiclassical trajectory, and crossed beam results Probing the effect of the H 2 rotational state in O ( 1 D)+ H 2 →OH+H : Theoretical dynamics including nonadiabatic effects and a crossed molecular beam studyThe dynamics of the reactions O( 1 D)ϩH 2 →OHϩH and O( 1 D)ϩD 2 →ODϩD have been investigated in crossed molecular beam experiments with mass spectrometric detection at the collision energies of 1.9 and 3.0 kcal/mol, and 5.3 kcal/mol, respectively. From OH͑OD͒ product laboratory angular and velocity distribution measurements, center-of-mass product translational energy and angular distributions were derived. The angular distributions are nearly backwardforward symmetric with a favored backward peaking which increases with collision energy. About 30% of the total available energy is found to be channeled into product translational energy. The results are compared with quasiclassical trajectory calculations on a DIM ͑diatomic-in-molecules͒ potential energy surface. Related experimental and theoretical works are noted. Insertion via the 1 1 AЈ ground state potential energy surface is the predominant mechanism, but the role of a second competitive abstraction micromechanism which should evolve on one of ͑or both͒ the first two excited surfaces 1 AЉ and 2 1 AЈ is called into play at all the investigated energies to account for the discrepancy between theoretical predictions and experimental results.

An Important Well Studied Atmospheric Reaction, <mml:math altimg="si1.gif" overflow="scroll" xmlns:xocs="http://www.elsevier.com/xml/xocs/dtd" xmlns:xs="http://www.w3.org/2001/XMLSchema" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://www.elsevier.com/xml/ja/dtd" xmlns:ja="http://www.elsevier.com/xml/ja/dtd" xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:tb="http://www.elsevier.com/xml/common/table/dtd" xmlns:sb="http://www.elsevier.com/xml/common/struct-bib/dtd" xmlns:ce="http

“…In Figure 3.5 we compare the experimental [10] translational energy distribution of the products of the reaction O ( 1 D) + H 2 at the collision energy of 8.0 kJ mol −1 with QCT results on the BR PES and statistical phase space results [31]. The agreement between the theoretical and experimental results seems reasonable.…”

“…Due to its important role in atmospheric chemistry, the reaction have been the subject of several experimental studies such as those observed in references [10][11][12][13][14][15][16][17]. Numerous theoretical studies of its dynamics have also been carried out, for example see [11,13,[16][17][18][19][20][21][22][23][24][25][26][27][28][29][30][31], using several potential energy surfaces (PESs) published for this system [29,[32][33][34][35][36][37][38][39][40][41][42][43].…”

An Experimental Study of the Kinetics of OH/OD(v = 1,2,3) + SO2: The Limiting High-Pressure Rate Coefficients as a Function of Temperature

“…Reaction 3 has been widely studied both experimentally and theoretically [28][29][30] and is known to produce the following ratios of vibrationally excited OH: v= 1:2:3:4; 0.29:…”

Quantum mechanical calculation of product state distributions for the O(1D)+H2→OH+H reaction on the ground electronic state surface

“…There have been a large number of experimental studies of thermal rate coefficients, 2,3 product vibrational [4][5][6] and rotational [7][8][9] distributions, integral cross sections, 10 and angular and translational distributions. [11][12][13][14][15][16][17][18] Theoretical studies include both classical trajectory [19][20][21][22][23][24][25] as well as quantum mechanical calculations. [26][27][28][29][30][31][32] The interaction of electronically excited oxygen with hydrogen molecules…”