Campus Units

Chemistry, Ames Laboratory

Document Type

Article

Publication Version

Published Version

Publication Date

2000

Journal or Book Title

Journal of Physical Chemistry A

Volume

104

Issue

11

First Page

2253

Last Page

2260

DOI

10.1021/jp9932766

Abstract

The triplet potential energy surface for the reaction of cobalt cation with propane has been studied along the two main reaction pathways leading to the formation of (i) hydrogen and propene and (ii) methane and ethene. Effective core potentials for all elements have been used for all calculations. The geometries have been optimized at the complete active space self-consistent field (CASSCF) level of theory, and the final energetics have been refined at the multireference second-order perturbation theory (MRMP2) level with polarization function augmented basis sets. Reasonable agreement with the experimental energetics has been obtained, and the predicted mechanism is consistent with the experimentally determined mechanism of Haynes, Fisher, and Armentrout (J. Phys. Chem. 1996, 100, 18300).

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry A 104 (2000): 2253, doi:10.1021/jp9932766. Copyright 2000 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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