A more accurate potential energy surface and quantum mechanical cross section calculations for the F+ H2 reaction

Steven L. Mielke, Gillian C. Lynch, Donald G. Truhlar, David W. Schwenke

Research output: Contribution to journalArticle

77 Citations (Scopus)

Abstract

A new potential energy surface (called 6SEC) obtained by iterative refinement of the previously published 5SEC surface is presented. The new surface was obtained using accurate three-dimensional quantum mechanical scattering calculations to test the effects of various modifications of the 5SEC surface. We also calculated well converged quantum mechanical vibrational branching ratios and differential cross sections for the 6SEC surface for four sets of initial conditions; these results show good agreement with experiment for low initial rotational quantum number; increasing the rotational quantum number diminishes the forward scattering, but not as much as has been inferred from experiment.

Original languageEnglish (US)
Pages (from-to)10-16
Number of pages7
JournalChemical Physics Letters
Volume213
Issue number1-2
DOIs
StatePublished - Oct 1 1993
Externally publishedYes

Fingerprint

Potential energy surfaces
potential energy
cross sections
quantum numbers
Forward scattering
forward scattering
Experiments
Scattering
quantum wells
scattering

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

A more accurate potential energy surface and quantum mechanical cross section calculations for the F+ H2 reaction. / Mielke, Steven L.; Lynch, Gillian C.; Truhlar, Donald G.; Schwenke, David W.

In: Chemical Physics Letters, Vol. 213, No. 1-2, 01.10.1993, p. 10-16.

Research output: Contribution to journalArticle

Mielke, Steven L. ; Lynch, Gillian C. ; Truhlar, Donald G. ; Schwenke, David W. / A more accurate potential energy surface and quantum mechanical cross section calculations for the F+ H2 reaction. In: Chemical Physics Letters. 1993 ; Vol. 213, No. 1-2. pp. 10-16.
@article{0f0271d28f034080805558c5ea4e7777,
title = "A more accurate potential energy surface and quantum mechanical cross section calculations for the F+ H2 reaction",
abstract = "A new potential energy surface (called 6SEC) obtained by iterative refinement of the previously published 5SEC surface is presented. The new surface was obtained using accurate three-dimensional quantum mechanical scattering calculations to test the effects of various modifications of the 5SEC surface. We also calculated well converged quantum mechanical vibrational branching ratios and differential cross sections for the 6SEC surface for four sets of initial conditions; these results show good agreement with experiment for low initial rotational quantum number; increasing the rotational quantum number diminishes the forward scattering, but not as much as has been inferred from experiment.",
author = "Mielke, {Steven L.} and Lynch, {Gillian C.} and Truhlar, {Donald G.} and Schwenke, {David W.}",
year = "1993",
month = "10",
day = "1",
doi = "10.1016/0009-2614(93)85411-G",
language = "English (US)",
volume = "213",
pages = "10--16",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "1-2",

}

TY - JOUR

T1 - A more accurate potential energy surface and quantum mechanical cross section calculations for the F+ H2 reaction

AU - Mielke, Steven L.

AU - Lynch, Gillian C.

AU - Truhlar, Donald G.

AU - Schwenke, David W.

PY - 1993/10/1

Y1 - 1993/10/1

N2 - A new potential energy surface (called 6SEC) obtained by iterative refinement of the previously published 5SEC surface is presented. The new surface was obtained using accurate three-dimensional quantum mechanical scattering calculations to test the effects of various modifications of the 5SEC surface. We also calculated well converged quantum mechanical vibrational branching ratios and differential cross sections for the 6SEC surface for four sets of initial conditions; these results show good agreement with experiment for low initial rotational quantum number; increasing the rotational quantum number diminishes the forward scattering, but not as much as has been inferred from experiment.

AB - A new potential energy surface (called 6SEC) obtained by iterative refinement of the previously published 5SEC surface is presented. The new surface was obtained using accurate three-dimensional quantum mechanical scattering calculations to test the effects of various modifications of the 5SEC surface. We also calculated well converged quantum mechanical vibrational branching ratios and differential cross sections for the 6SEC surface for four sets of initial conditions; these results show good agreement with experiment for low initial rotational quantum number; increasing the rotational quantum number diminishes the forward scattering, but not as much as has been inferred from experiment.

UR - http://www.scopus.com/inward/record.url?scp=0002070504&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0002070504&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(93)85411-G

DO - 10.1016/0009-2614(93)85411-G

M3 - Article

AN - SCOPUS:0002070504

VL - 213

SP - 10

EP - 16

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 1-2

ER -