Effect of bending potential on calculated product-state distributions for the reaction H+D2→HD+D

Normand C. Blais; Donald G Truhlar; Bruce C. Garrett

doi:10.1063/1.448325

Effect of bending potential on calculated product-state distributions for the reaction H+D₂→HD+D

Normand C. Blais, Donald G Truhlar, Bruce C. Garrett

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

26 Scopus citations

Abstract

We have calculated trajectories for H+D₂→HD+D using two potential energy surfaces that are identical for collinear geometries but differ for bent geometries. Weakening the bend potential has a negligible effect on the shape of the opacity function and product vibrational distribution but shifts the final rotational distribution upwards.

Original language	English (US)
Pages (from-to)	2300-2304
Number of pages	5
Journal	The Journal of chemical physics
Volume	82
Issue number	5
DOIs	https://doi.org/10.1063/1.448325
State	Published - 1985

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title = "Effect of bending potential on calculated product-state distributions for the reaction H+D2→HD+D",

abstract = "We have calculated trajectories for H+D2→HD+D using two potential energy surfaces that are identical for collinear geometries but differ for bent geometries. Weakening the bend potential has a negligible effect on the shape of the opacity function and product vibrational distribution but shifts the final rotational distribution upwards.",

author = "Blais, {Normand C.} and Truhlar, {Donald G} and Garrett, {Bruce C.}",

year = "1985",

doi = "10.1063/1.448325",

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journal = "The Journal of chemical physics",

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AU - Blais, Normand C.

AU - Truhlar, Donald G

AU - Garrett, Bruce C.

PY - 1985

Y1 - 1985

N2 - We have calculated trajectories for H+D2→HD+D using two potential energy surfaces that are identical for collinear geometries but differ for bent geometries. Weakening the bend potential has a negligible effect on the shape of the opacity function and product vibrational distribution but shifts the final rotational distribution upwards.

AB - We have calculated trajectories for H+D2→HD+D using two potential energy surfaces that are identical for collinear geometries but differ for bent geometries. Weakening the bend potential has a negligible effect on the shape of the opacity function and product vibrational distribution but shifts the final rotational distribution upwards.

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JO - The Journal of chemical physics

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ER -

Effect of bending potential on calculated product-state distributions for the reaction H+D₂→HD+D

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