Quasiclassical trajectory simulation of the O(1D)+HCl→OH+Cl, ClO+H reactions on an improved potential energy surface

Martı́nez, T.; Hernández, María del Pilar; Alvariño, J. M.; Laganá, Antonio; Aoiz, F. J.; Menéndez, M.; Verdasco, E.

doi:10.1039/a908306e

Cited by 49 publications

(69 citation statements)

References 26 publications

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“…[22] on the ground-state (1 1 A') PES and from close-coupling calculations [17] ) from that used in the present experiment; however, these theoretical data for the individual PESs are helpful for our discussion to elucidate the contribution of each PES to the observed results. The abscissa of the plots is normalized by E int (OH)/E avl using E avl for each distribution.…”

mentioning

confidence: 82%

“…Refined ab initio PESs were employed in subsequent QCT studies. [21,22,25,26,30] Recently, Martínez et al [30] performed a comprehensive QCT study to obtain an opacity function, a collision time distribution, a product state distribution, and a differential cross section (DCS) and investigated the influence of the HOCl/HClO wells. It was shown that a long-lived complex of HOCl/HClO is not formed in spite of the deep potential wells on the ground-state PES.…”

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confidence: 99%

“…However, the E int (OH) distribution clearly represents the production of internally excited OH, in agreement with previous experimental and theoretical studies. [8,22] There is negligible population in the lowest vibrational state (v OH = 0) lower than E int (OH) = 7500 cm…”

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confidence: 99%

“…b) Theoretical distribution obtained by the QCT calculation for the ground-state (1 1 A') pathway. [22] c) Theoretical distribution obtained by close-coupling calculations for the excitedstate (1 1 A'') pathway. [17] The dashed line (a) is the theoretical result of the OH final-state distribution.…”

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confidence: 99%

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A Crossed Molecular Beam Imaging Study of the O(¹D₂)+HCl→OH+Cl(²P_J=3/2, 1/2) Reaction

Kohguchi

Suzuki

2006

ChemPhysChem

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A crossed molecular beam study is presented for the O((1)D(2))+HCl-->OH+Cl((2)P(J)) reaction at the collision energy of 6 kcal mol(-1). State-resolved doubly differential cross sections are obtained for the Cl((2)P(J=3/2) ) and Cl*((2)P(J=1/2) ) products by velocity-map ion imaging. Both products are slightly more forward scattered, which suggests a reaction mechanism without a long-lived intermediate in the ground electronic state. A small fraction (23 %) of the energy release into the translational degree of freedom indicates strong internal excitation of the counterpart OH radical. The contribution of the electronic excited states of O--HCl to the overall reaction is also examined from the doubly differential cross sections.

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confidence: 82%

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confidence: 99%

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confidence: 99%

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confidence: 99%

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A Crossed Molecular Beam Imaging Study of the O(¹D₂)+HCl→OH+Cl(²P_J=3/2, 1/2) Reaction

Kohguchi

Suzuki

2006

ChemPhysChem

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“…Several potential energy surfaces ͑PESs͒ for the ground state are available. 10,11,19,23,27 Most previous theoretical investigations have been carried out considering only the ground state. Recently, Nanbu et al 27 published new global PESs for all three electronic states.…”

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confidence: 99%

Quantum dynamical study of the O(D1)+HCl reaction employing three electronic state potential energy surfaces

Yang

Han

Nanbu

et al. 2008

The Journal of Chemical Physics

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Kinetic and dynamic studies of the Cl(2 P u) + H2O( X ̃ 1 A 1) → HCl( X ̃ 1Σ+) + OH( X ̃ 2Π) reaction on an ab initio based full-dimensional global potential energy surface of the ground electronic state of ClH2O J. Chem. Phys. 139, 074302 (2013) Quantum dynamical calculations are reported for the title reaction, for both product arrangement channels and using potential energy surfaces corresponding to the three electronic states, 1 1 AЈ, 2 1 AЈ, and 1 1 AЉ, which correlate with both reactants and products. The calculations have been performed for J = 0 using the time-dependent real wavepacket approach by Gray and Balint-Kurti ͓J. Chem. Phys. 108, 950 ͑1998͔͒. Reaction probabilities for both product arrangement channels on all three potential energy surfaces are presented for total energies between 0.1 and 1.1 eV. Product vibrational state distributions at two total energies, 0.522 and 0.722 eV, are also presented for both channels and all three electronic states. Product rotational quantum state distributions are presented for both product arrangement channels and all three electronic states for the first six product vibrational states.

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Model for thickness effect with impact testing of viscoelastic materials

Kim

Shafig

2001

J of Applied Polymer Sci

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Thickness effect on impact parameters is studied and a model is developed for flat-ended drop weight impact testing of viscoelastic materials. The model represents a relationship of specimen thickness with impact force/stress and impact energy. A polymeric material, ethylene vinyl acetate (EVA), was used for experimental verification. Experimental results for a thickness range of 1-9 mm at impact energy levels of 0.42, 0.96, and 1.54 J have been found to be in reasonable agreement with predictions based on the model with some approximated parameters.

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Quasiclassical trajectory simulation of the O(1D)+HCl→OH+Cl, ClO+H reactions on an improved potential energy surface

Cited by 49 publications

References 26 publications

A Crossed Molecular Beam Imaging Study of the O(¹D₂)+HCl→OH+Cl(²P_J=3/2, 1/2) Reaction

A Crossed Molecular Beam Imaging Study of the O(¹D₂)+HCl→OH+Cl(²P_J=3/2, 1/2) Reaction

Quantum dynamical study of the O(D1)+HCl reaction employing three electronic state potential energy surfaces

Model for thickness effect with impact testing of viscoelastic materials

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Quasiclassical trajectory simulation of the O(1D)+HCl→OH+Cl, ClO+H reactions on an improved potential energy surface

Cited by 49 publications

References 26 publications

A Crossed Molecular Beam Imaging Study of the O(1D2)+HCl→OH+Cl(2PJ=3/2, 1/2) Reaction

A Crossed Molecular Beam Imaging Study of the O(1D2)+HCl→OH+Cl(2PJ=3/2, 1/2) Reaction

Quantum dynamical study of the O(D1)+HCl reaction employing three electronic state potential energy surfaces

Model for thickness effect with impact testing of viscoelastic materials

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Product

Resources

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A Crossed Molecular Beam Imaging Study of the O(¹D₂)+HCl→OH+Cl(²P_J=3/2, 1/2) Reaction

A Crossed Molecular Beam Imaging Study of the O(¹D₂)+HCl→OH+Cl(²P_J=3/2, 1/2) Reaction