Ground and lower excited states of methyl peroxy, CH3O2, radical - A computational investigation

• Published in: Journal of the American Chemical Society 1990, Vol.112 (7), p.2586-2590
• Main Authors: Jafri, Jawed A., Phillips, Donald H.
• Format: Article
• Language: English
• Subjects: Atomic and molecular physics; Chemistry And Materials (General); Electron correlation calculations for atoms and molecules; Electronic structure of atoms, molecules and their ions: theory; Exact sciences and technology; Physics
• ISSN: 0002-7863; 1520-5126
• DOI: 10.1021/ja00163a017

The 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.