A quasiclassical trajectory study of angular and internal state distributions in H+H2O and H+D2O at E=1.4 eV

Troya, Diego; Lendvay, György; González, Miguel; Schatz, George C.

doi:10.1016/s0009-2614(01)00697-2

Cited by 17 publications

(31 citation statements)

References 27 publications

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“…In Figure 9, the QCT DCSs for OH(v' 0,N' 1) and OH(v' 0,N' 5) are compared with experimental angular distributions of Brouard et al [76] One can see that the QCT DCSs using the YZCL2 PES [78] agree very well with the experimental DCSs, supporting the accuracy of this PES with respect to this observable. Moreover, Schatz et al [37,77] have performed QCT calculations using the WSLFH PES and obtained DCSs in good agreement with these experiments. Some more detailed insight into the dynamics of the reaction can be obtained through an analysis of the polarization of OH(N') and H 2 (j') rotational angular momenta.…”

Section: Stereodynamics Of the Reactionmentioning

confidence: 62%

“…For the H D 2 O 3OD HD reaction, similar behavior has been observed. [55,56] Recent QCT calculations of the OH and OD rotational distributions have been performed by Castillo et al [63,75] on the OC PES and by Schatz et al [64,77] on the WSLHF PES. The QCT OH/OD rotational distributions using the OC PES at 2.20 eV are somehow too ™hot∫, that is they predict too much rotational excitation, in comparison with the experimental rotational distributions reported by Wolfrum and co-workers.…”

Section: Product State Distributions and Energy Disposalmentioning

confidence: 99%

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The Dynamics of the H+H2O Reaction

Castillo

2002

ChemPhysChem

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Section: Stereodynamics Of the Reactionmentioning

confidence: 62%

Section: Product State Distributions and Energy Disposalmentioning

confidence: 99%

The Dynamics of the H+H2O Reaction

Castillo

2002

ChemPhysChem

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“…has played a key role in the development of reactive scattering theory. There are now several versions of the ground electronic state potential energy surface ͑PES͒ available, 1-10 produced using a variety of semi-empirical or ab initio methods, and both quasi-classical trajectory ͑QCT͒ 4,[11][12][13][14][15][16][17][18] and quantum mechanical ͑QM͒ scattering calculations 7,[19][20][21][22][23][24][25][26][27][28][29] of ever-increasing sophistication have been performed on them. A large body of experimental data is also available with which to compare theoretical predictions.…”

Section: The Reactionmentioning

confidence: 99%

“…47 Much of the data from that study have been compared with the results from QCT calculations on several recently developed potential energy surfaces ͑PESs͒. 4,13,[15][16][17][18] Although these calculations account qualitatively for some features of the experimental results, to date none of them are able to reproduce all aspects of the experiments.…”

Section: ͑2͒mentioning

confidence: 99%

The dynamics of the H+D2O→OD+HD reaction at 2.5 eV: Experiment and theory

Brouard

Burak

Minayev

et al. 2003

The Journal of Chemical Physics

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The title reaction has been studied both experimentally and computationally at a mean collision energy of 2.48 eV. OD quantum state populations, rotational alignment parameters, rovibrational quantum state-resolved center-of-mass angular scattering distributions and HD co-product internal energy release distributions have been determined, along with OD quantum state averaged energy disposals. The experiments employ pulsed laser photolysis coupled with polarized Doppler-resolved laser induced fluorescence detection of the radical products. The OD angular scattering distributions show a preference for scattering in the forward direction, and are quite different from those observed previously at the lower collision energy of 1.4 eV. So too are the kinetic energy release distributions, which reveal that the HD co-products are born significantly more internally excited at 2.48 eV than at 1.4 eV. The HD internal energy distributions obtained from analysis of the Doppler resolved profiles are in reasonable accord with that derived from the direct HD population measurements performed by Zare and co-workers ͓J. Chem. Phys. 98, 4636 ͑1993͔͒ at collision energies around 2.7 eV. The data are compared in detail with the results of new quasi-classical trajectory ͑QCT͒ calculations employing two alternative potential energy surfaces ͑PESs͒, as well as with the results from previous QCT studies of the title reaction by other workers. Refinements to the most recent of the PESs employed here, that developed using the iterative methods of Collins and Zhang and co-workers ͓J. Chem. Phys. 115, 174 ͑2001͔͒, are also described. The theoretical results obtained using this refined PES agree very well with many of the experimental observables, and the surface appears to be a significant improvement on those previously developed. However, even with this new PES, the QCT calculations at 2.48 eV overestimate the internal excitation of the HD products.

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“…It is also thought to be a key component in interstellar chemistry [2], where it represents the regenerative step of the OH maser and the active medium of the H 2 O maser. Until now, the reaction OH + H 2 (D 2 , HD) and its reverse H + H 2 O (D 2 O) have been studied extensively, both experimentally [3,4] and theoretically [5][6][7][8][9][10][11][12][13].…”

Section: Introductionmentioning

confidence: 99%