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Theoretical description of the ^2A'' and ^2A' states of the peroxyformyl radical

Winter, Nicholas W. and Goddard, William A., III and Bender, Charles F. (1975) Theoretical description of the ^2A'' and ^2A' states of the peroxyformyl radical. Chemical Physics Letters, 33 (1). pp. 25-29. ISSN 0009-2614.

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We use simple orbital ideas to describe the lowest two states (^2A'' and ^2A') of the peroxyformyl radical and report ab initio Hartree-Fock calculations in these states. We find that both states may be formed exothermically by association of O_2 and HCO in their ground states; however, the excited state may decompose readily to OH and CO2. The possible role of such processes in oxidation of aldelydes is discussed.

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Goddard, William A., III0000-0003-0097-5716
Additional Information:© 1976 Published by Elsevier B.V. Received 27 January 1975. Revised manuscript received 5 February 1975. Supported in part by a grant (PF-042) from the President's Fund of the California Institute of Technology. Winter supported in part by the National Research Council and the National Aeronautics and Space Administration. Goddard supported in part by a grant (GP-40783X) from the National Science Foundation. Arthur Amos Noyes Laboratory of Chemical Physics Contribution No. 5044. Bender - Work performed under the auspices of the U.S. Atomic Energy Commission. Bender - M. H. Fellow
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Caltech President’s FundPF-042
National Research CouncilUNSPECIFIED
Atomic Energy CommissionUNSPECIFIED
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Arthur Amos Noyes Laboratory of Chemical Physics5044
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ID Code:88428
Deposited By: Donna Wrublewski
Deposited On:01 Aug 2018 16:53
Last Modified:14 Oct 2019 22:52

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