Three-dimensional quantum mechanical studies of the H + H2 and F + H2 reactions

Redmon, Michael J.; Wyatt, Róbert E.

doi:10.1002/qua.560090850

Cited by 28 publications

(1 citation statement)

References 39 publications

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“…In 1973, both Wu et al based upon a LEPS type PES and Schatz et al based upon M5 PES using an exact collinear quantum model predicted that there would be reactive resonance states in the F + H 2 reaction . Using the M5 PES, Redmon and Wyatt reached the same conclusion with a primitive three‐dimensional quantum model . The first exact three‐dimensional quantum calculations for the F + H 2 reaction were reported by Zhang and Miller, where the M5 PES also was applied .…”

Section: Historical Potential Energy Surfaces and Their Quantum Dynamicsmentioning

confidence: 92%

Development of the potential energy surface and current stage of the quantum dynamics studies of the F + H₂/HD reaction

Zhang

2015

Int J of Quantum Chemistry

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The title reaction has a great deal of intriguing characters and provides energy for a chemical laser, and of much theoretical and experimental interest. Accurate description of the F 1 H 2 ! HF 1 H and F 1 HD ! HF/DF 1 D/H reaction within the Born-Oppenheimer approximation presents a great challenge to the capabilities of modern quantum chemistry methods. The FHH system, which has strongly coupled eleven electrons, requires elaborate quantum chemistry calculations in the determination of potential energies with high accuracy. Moreover, a quantum reaction dynamics calculation for the F 1 H 2 / HD reaction requires much computational effort due to its large exothermicity. After more than half a century's endeavor, now we are capable of describing the F 1 H 2 /HD reaction close to spectroscopic accuracy. In this article, a brief review of the development of the potential energy surfaces and quantum reaction dynamics of the title reaction and its isotope substitutes is presented. Some of the results by quantum reactive scattering theory using the latest several typical potential energy surfaces are given, along with the corresponding experimental measurements, to illustrate the current stage of our capability on describing the F 1 H 2 /HD reaction.

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Section: Historical Potential Energy Surfaces and Their Quantum Dynamicsmentioning

confidence: 92%

Development of the potential energy surface and current stage of the quantum dynamics studies of the F + H₂/HD reaction

Zhang

2015

Int J of Quantum Chemistry

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The Reaction F + H₂→ Hf + H

Anderson

1980

Advances in Chemical Physics

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Computational methods for reactive scattering

Redmon

Wyatt

2009

Int. J. Quantum Chem.

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Two methods of obtaining unimodular sector transformation matrices required in quantum scattering calculations employing locally adiabatic basis sets are discussed, one being particularly useful for threedimensional reactive scattering. These are shown to lead to improved unitarity and detailcd balance in a computed S-matrix. New results are presented for the H + D2, and F + Hz reactions. including total cross sections obtained within a J,-conserving approximation. In particular, evidence is presented which indicates that the strong n = 2 vibrational resonance appearing in collinear studies of the F + H2 reaction is drastically affected by rotational broadening, indicating that collinear studies of exoergic reactions may be of limited practical utility in predicting resonance widths.

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Three-dimensional quantum mechanical studies of the H + H2 and F + H2 reactions

Cited by 28 publications

References 39 publications

Development of the potential energy surface and current stage of the quantum dynamics studies of the F + H₂/HD reaction

Development of the potential energy surface and current stage of the quantum dynamics studies of the F + H₂/HD reaction

The Reaction F + H₂→ Hf + H

Computational methods for reactive scattering

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Three-dimensional quantum mechanical studies of the H + H2 and F + H2 reactions

Cited by 28 publications

References 39 publications

Development of the potential energy surface and current stage of the quantum dynamics studies of the F + H2/HD reaction

Development of the potential energy surface and current stage of the quantum dynamics studies of the F + H2/HD reaction

The Reaction F + H2→ Hf + H

Computational methods for reactive scattering

Contact Info

Product

Resources

About

Development of the potential energy surface and current stage of the quantum dynamics studies of the F + H₂/HD reaction

Development of the potential energy surface and current stage of the quantum dynamics studies of the F + H₂/HD reaction

The Reaction F + H₂→ Hf + H