Ground and lower excited states of methyl peroxy, CH3O2, radical: a computational investigation

摘要: The ground and lower excited states of methyl peroxy, CH{sub 3}O{sub 2}, radical have been investigated at the selected pseudo-first-order configuration interaction (CI) level by use a double-{zeta} basis set. Selected singles doubles CI calculations using polarized carried out on two lowest in A{double prime} symmetry. Dissociation energies with respect to 2} {yields} 3} + O{sub 3}O O are computed be 2.01 3.37 eV, respectively. observed absorption vicinity 240 nm is assigned X{sup 2}A{double 2{sup transition. Channels both photolysis products found open. Curve crossings between various photodissociation discussed dipole moment along slices through potential energy surface evaluated.