A reduced dimension quantum reactive scattering study of OH + CO⇌H + CO2

George C. Schatz; Jeff Dyck

doi:10.1016/0009-2614(92)85080-T

A reduced dimension quantum reactive scattering study of OH + CO⇌H + CO₂

George C. Schatz, Jeff Dyck

Northwestern University

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

49 Citations (Scopus)

Abstract

We develop a two-degree of freedom model of OH+CO⇌H+CO₂ based on a realistic potential surface. Trajectory and RRKM results for this model are similar to their full dimensional counterparts. Accurate quantum studies of the model show that quantum and nonstatistical effects play an important role in determining HOCO lifetimes.

Original language	English
Pages (from-to)	11-15
Number of pages	5
Journal	Chemical Physics Letters
Volume	188
Issue number	1-2
DOIs	https://doi.org/10.1016/0009-2614(92)85080-T
Publication status	Published - Jan 3 1992

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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title = "A reduced dimension quantum reactive scattering study of OH + CO⇌H + CO2",

abstract = "We develop a two-degree of freedom model of OH+CO⇌H+CO2 based on a realistic potential surface. Trajectory and RRKM results for this model are similar to their full dimensional counterparts. Accurate quantum studies of the model show that quantum and nonstatistical effects play an important role in determining HOCO lifetimes.",

author = "Schatz, {George C.} and Jeff Dyck",

note = "Funding Information: This research was supported by NSF Grant CHE-9016490. Computations were done at the National Center for Supercomputing Applications (NCSA).",

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AU - Dyck, Jeff

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Y1 - 1992/1/3

N2 - We develop a two-degree of freedom model of OH+CO⇌H+CO2 based on a realistic potential surface. Trajectory and RRKM results for this model are similar to their full dimensional counterparts. Accurate quantum studies of the model show that quantum and nonstatistical effects play an important role in determining HOCO lifetimes.

AB - We develop a two-degree of freedom model of OH+CO⇌H+CO2 based on a realistic potential surface. Trajectory and RRKM results for this model are similar to their full dimensional counterparts. Accurate quantum studies of the model show that quantum and nonstatistical effects play an important role in determining HOCO lifetimes.

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