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Ground and lower excited states of methyl peroxy, CH3O2, radical - A computational investigationThe ground and lower excited states of methyl peroxy, CH3O2, radical have been investigated at the selected pseudofirst-order configuration interaction level by use of a double-zeta basis set. Selected singles and doubles calculations using a polarized double-zeta basis have been carried out on the two lowest states in the A-double prime symmetry. Dissociation energies with respect to CH3O2 yields CH3 + O2 and CH3O + O are computed to be 2.01 and 3.37 eV, respectively. Curve crossings between various states and photodissociation products are discussed and the dipole moment along various slices through the potential energy surface is evaluated.
Document ID
19900051427
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
Authors
Jafri, Jawed A.
(NASA Langley Research Center Hampton, VA, United States)
Phillips, Donald H.
(NASA Langley Research Center Hampton, VA, United States)
Date Acquired
August 14, 2013
Publication Date
January 1, 1990
Publication Information
Publication: American Chemical Society, Journal
Volume: 112
ISSN: 0002-7863
Subject Category
Chemistry And Materials (General)
Accession Number
90A38482
Funding Number(s)
CONTRACT_GRANT: NAG1-596
Distribution Limits
Public
Copyright
Other

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