Converged quantum calculations of HO2 bound states and resonances for J=6 and 10

Zhang, Hong; Smith, Sean C.

doi:10.1063/1.1711811

Cited by 24 publications

(31 citation statements)

References 73 publications

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“…It presents a big challenge for quantum scattering calculations because of its deep well and the heavy masses ͑only one hydrogen atom and two oxygen atoms͒ involved. As a consequence, several studies concerning the rate coefficients, 2-6 reaction dynamics, [7][8][9][10][11][12][13][14][15][16][17][18][19][20][21][22][23][24] and the reaction intermediate [25][26][27][28][29][30][31][32][33] are available in the literature.…”

Section: Introductionmentioning

confidence: 99%

State-to-state reaction probabilities for the H+O2(v,j)→O+OH(v′,j′) reaction on three potential energy surfaces

Hankel

Smith

Meijer

2007

The Journal of Chemical Physics

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A new ab initio intermolecular potential energy surface and predicted rotational spectra of the Kr−H2O complex J. Chem. Phys. 137, 224314 (2012) Our results show that the total reaction probabilities from both the TU and XXZLG surfaces are much smaller in magnitude for collision energies above 1.2 eV compared to the DMBE IV surface. The three surfaces also show different behavior with regards to the effect of initial state excitation. The reactivity is increased on the XXZLG and the TU surfaces and decreased on the DMBE IV surface. Vibrational and rotational product state distributions for the XXZLG and the DMBE IV surface show different behaviors for both types of distributions. Our results show that for energies above 1.25 eV the dynamics on the DMBE IV surface are not statistical. However, there is also evidence that the dynamics on the XXZLG surface are not purely statistical for energies above the onset of the first excited product vibrational state vЈ = 1. The magnitude of the total reaction probability is decreased for J Ͼ 0 for the DMBE IV and the XXZLG surfaces for ground-state reactants. However, for initially rovibrationally excited reactants, the total reaction probability does not decrease as expected for both surfaces. As a result the total cross section averaged over all Boltzmann accessible rotational states may well be larger than the cross section reported in the literature for j =1.

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Section: Introductionmentioning

confidence: 99%

State-to-state reaction probabilities for the H+O2(v,j)→O+OH(v′,j′) reaction on three potential energy surfaces

Hankel

Smith

Meijer

2007

The Journal of Chemical Physics

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“…revealed an important role of Coriolis coupling in a time-dependent wave packet study of the OþNH or NþOH reaction, a system with double deep well. Zhang and Smith 21,22 have found that the Coriolis coupling becomes more important as J increases and the helicity conserving approximation is not a good one for the HO 2 resonance states…”

Section: Oþh 2 Reactionmentioning

confidence: 98%

Coriolis coupling and nonadiabaticity in chemical reaction dynamics

2010

J Comput Chem

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The nonadiabatic quantum dynamics and Coriolis coupling effect in chemical reaction have been reviewed, with emphasis on recent progress in using the time-dependent wave packet approach to study the Coriolis coupling and nonadiabatic effects, which was done by K. L. Han and his group. Several typical chemical reactions, for example, H+D(2), F+H(2)/D(2)/HD, D(+)+H(2), O+H(2), and He+H(2)(+), have been discussed. One can find that there is a significant role of Coriolis coupling in reaction dynamics for the ion-molecule collisions of D(+)+H(2), Ne+H(2)(+), and He+H(2)(+) in both adiabatic and nonadiabatic context.

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“…The latter depends on the two rotational constants, A and B, and on the rotational state labels, (J, K). For a highly prolate symmetric rotor such as SO 2 , A B [43,44,45,46,47,48].…”

Section: J-shiftingmentioning

confidence: 99%

Rovibrational bound states of SO2 isotopologues. II: Total angular momentum J= 11–20

Poirier

2015

Chemical Physics

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In a two-part series, the rovibrational bound states of SO 2 are investigated in comprehensive detail, for all four stable sulfur isotopes 32−34,36 S. All low-lying rovibrational energy levels-both permutation-symmetry-allowed and not allowed-are computed, for all values of total angular momentum in the range J=0-20. The calculations have been carried out using the ScalIT suite of parallel codes. The present study (Paper II) examines the J=11-20 rovibrational levels, providing symmetry and rovibrational labels for every computed state, relying on a new lambda-doublet splitting technique to make completely unambiguous assignments. Isotope shifts are analyzed, as is the validity of "J-shifting" as a predictor of rotational fine structure. Among other ramifications, this work will facilitate understanding of massindependent fractionation of sulfur isotopes (S-MIF) observed in the Archean rock record-particularly as this may have arisen from self shielding. S-MIF, in turn is highly relevant in the broader context of understanding the "oxygen revolution."

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Converged quantum calculations of HO2 bound states and resonances for J=6 and 10

Cited by 24 publications

References 73 publications

State-to-state reaction probabilities for the H+O2(v,j)→O+OH(v′,j′) reaction on three potential energy surfaces

State-to-state reaction probabilities for the H+O2(v,j)→O+OH(v′,j′) reaction on three potential energy surfaces

Coriolis coupling and nonadiabaticity in chemical reaction dynamics

Rovibrational bound states of SO2 isotopologues. II: Total angular momentum J= 11–20

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