Theoretical studies on the O(3P)+H2→OH+H reaction

Wang, Wenli; Rosa, Carla; Brandão, João

doi:10.1016/j.cplett.2005.10.124

Cited by 30 publications

(34 citation statements)

References 20 publications

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“…Our calculated results were compared with Lin's results obtained by the Chebyshev wave packet method on the BR surface. 28 Our results agree well with results on BR surface for collision energy is above 0.2 eV. We have also shown the rotation quantum number and reaction trajectories correlation and is found that rotation quantum number is increased with increase in collision energy.…”

Section: Resultssupporting

confidence: 93%

“…The cross sections are compared with those of Lin's. 28 the vector correlation are also studied at four collision energies, 5.5 kcal/mol, 14.4 kcal/mol, 26 kcal/mol, 38 kcal/mol, and polarized dependent differential cross sections (PDDCSs) have been obtained to get more information about the reaction. In the calculation, a batch of 20 000 trajectories has been run for each of the collision energy with the integration step of 0.1 fs.…”

Section: Introductionmentioning

confidence: 99%

“…Experimental and theoretical interests in vector correlations in the three atoms reaction A + BC → AB + C have increased significantly in the recent yeas. [18][19][20][21][22][23][24][25][26][27][28][29][30][31][32][33][34][35][36] The vectors k, k and j (the product rotational angular momentum) are important since the angular distribution describing the relative orientation of these vectors in space can be characterized by the double and the triple vector correlations. Vector properties, such as velocities and angular momentum, possess not only magnitudes that can be directly related to transnational and rotational energies, but also well-defined directions.…”

Section: Introductionmentioning

confidence: 99%

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Quasiclassical trajectory study on the integral cross-section and stereodynamics information of the reaction O ( 1 D) + H 2 (v = 0, j = 0 ) → OH + H

et al. 2011

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Integral cross-section and stereodynamics study of the reaction O 1 D + H 2 (v = 0, j = 0) → OH + H is undertaken using the quasiclassical trajectory (QCT) method for the collision energy is in the large length of 1.3 to 43 kcal/mol using Dobbyn and Knowles (DK) surface, and the obtained results are compared with those available from earlier available calculated results on the BR surface. The integral cross sections obtained from the quasiclassical trajectory method are in good agreement with those of Chebyshev wave packet method for collision energies above 0.2 eV. We also investigated the vector correlations and polarized dependent differential cross sections (PDDCS) at different collision energies. It is demonstrated that the alignment and state distribution significantly decrease with increase in the collision energy.

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Section: Resultssupporting

confidence: 93%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Quasiclassical trajectory study on the integral cross-section and stereodynamics information of the reaction O ( 1 D) + H 2 (v = 0, j = 0 ) → OH + H

et al. 2011

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“…41 There have been many applications of the methodology both by the present authors [43][44][45][46][47][48] and by others. [49][50][51] All these calculations have either been performed only for total angular momentum J = 0 or have been simplified through the use of the helicity decoupling approximation when J Ͼ 0. For the calculation of state-to-state reactive differential cross sections it is essential to include the full Coriolis coupling terms in the Hamiltonian operator and to treat them accurately.…”

Section: Theorymentioning

confidence: 99%

State-to-state reactive differential cross sections for the H+H2→H2+H reaction on five different potential energy surfaces employing a new quantum wavepacket computer code: DIFFREALWAVE

Hankel

Smith²,

Allan³

et al. 2006

The Journal of Chemical Physics

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Reaction cross sections for the H+D 2 (ν 0 =1)→HD+D and D+H 2 (ν 0 =1)→DH+H systems. A multiconfiguration time-dependent Hartree (MCTDH) wave packet propagation study J. Chem. Phys. 116, 10641 (2002) State-to-state differential cross sections have been calculated for the hydrogen exchange reaction, H+H 2 → H 2 + H, using five different high quality potential energy surfaces with the objective of examining the sensitivity of these detailed cross sections to the underlying potential energy surfaces. The calculations were performed using a new parallel computer code, DIFFREALWAVE. The code is based on the real wavepacket approach of Gray and Balint-Kurti ͓J. Chem. Phys. 108, 950 ͑1998͔͒. The calculations are parallelized over the helicity quantum number ⍀Ј ͑i.e., the quantum number for the body-fixed z component of the total angular momentum͒ and wavepackets for each J , ⍀Ј set are assigned to different processors, similar in spirit to the Coriolis-coupled processors approach of Goldfield and Gray ͓Comput. Phys. Commun. 84, 1 ͑1996͔͒. Calculations for J =0-24 have been performed to obtain converged state-to-state differential cross sections in the energy range from 0.4 to 1.2 eV. The calculations employ five different potential energy surfaces, the BKMP2 surface and a hierarchical family of four new ab initio surfaces ͓S. L. Mielke, et al., J. Chem. Phys. 116, 4142 ͑2002͔͒. This family of four surfaces has been calculated using three different hierarchical sets of basis functions and also an extrapolation to the complete basis set limit, the so called CCI surface. The CCI surface is the most accurate surface for the H 3 system reported to date. Our calculations of differential cross sections are the first to be reported for the A2, A3, A4, and CCI surfaces. They show that there are some small differences in the cross sections obtained from the five different surfaces, particularly at higher energies. The calculations also show that the BKMP2 performs well and gives cross sections in very good agreement with the results from the CCI surface, displaying only small divergences at higher energies.

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“…We have studied theoretically theses reactions in the past 13,19,[23][24][25] , and here, using some of our previous trajectories calculations results, we can show that two different types of dynamical behaviour can be exemplified by these two reactions.…”

Section: A Reaction Dynamicsmentioning

confidence: 99%

Using the Reactions O+H<sub>2</sub> → OH+H to Explore the Importance of the Atomic Quantum States on Chemical Kinetics and Reaction Dynamics

Brandão¹,

Wang²,

Rio³

2015

ujc

Self Cite

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The O + H 2 reaction is a particular example to alert the importance of a clear definition of the quantum state of an atom when referring to a chemical reaction. In its ground state, O ( 3 P), the oxygen atom reacts with H 2 through an energy barrier with small rate constant. In contrast, when the oxygen atom is in its first excited state, O ( 1 D), the reaction O + H 2 occurs without energy barrier and the rate constant is seven orders of magnitude higher. The dynamic behaviour of this reaction depends also on the quantum state of the oxygen atom.

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Theoretical studies on the O(3P)+H2→OH+H reaction

Cited by 30 publications

References 20 publications

Quasiclassical trajectory study on the integral cross-section and stereodynamics information of the reaction O ( 1 D) + H 2 (v = 0, j = 0 ) → OH + H

Quasiclassical trajectory study on the integral cross-section and stereodynamics information of the reaction O ( 1 D) + H 2 (v = 0, j = 0 ) → OH + H

State-to-state reactive differential cross sections for the H+H2→H2+H reaction on five different potential energy surfaces employing a new quantum wavepacket computer code: DIFFREALWAVE

Using the Reactions O+H<sub>2</sub> → OH+H to Explore the Importance of the Atomic Quantum States on Chemical Kinetics and Reaction Dynamics

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