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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10.1063/1.448325

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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",

language = "English (US)",

volume = "82",

pages = "2300--2304",

journal = "The Journal of chemical physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

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TY - JOUR

T1 - Effect of bending potential on calculated product-state distributions for the reaction H+D2→HD+D

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.

UR - https://www.scopus.com/pages/publications/0004741539

UR - https://www.scopus.com/pages/publications/0004741539#tab=citedBy

U2 - 10.1063/1.448325

DO - 10.1063/1.448325

M3 - Article

AN - SCOPUS:0004741539

SN - 0021-9606

VL - 82

SP - 2300

EP - 2304

JO - The Journal of chemical physics

JF - The Journal of chemical physics

IS - 5

ER -

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

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