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

doi:10.1016/0009-2614(93)85411-G

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 journal › Article › peer-review

83 Scopus citations

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 language	English (US)
Pages (from-to)	10-16
Number of pages	7
Journal	Chemical Physics Letters
Volume	213
Issue number	1-2
DOIs	https://doi.org/10.1016/0009-2614(93)85411-G
State	Published - Oct 1 1993
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1016/0009-2614(93)85411-G

Cite this

@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 = oct,

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

SN - 0009-2614

VL - 213

SP - 10

EP - 16

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-2

ER -

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

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this