Vibrational spectrum and structure of fluorine peroxide O2F2

Abstract

THE structure of O,F, has been known for some time from microwave studies,l and several of the vibrational frequencies have been either estimated1 or observed ;2-4 however, no complete i.r. spectrum of this molecule has yet appeared. Although the molecule has the same symmetry as H,O,, namely C,, the 0-0 bond is much shorter than that in H,O, (1-217 r f vs. 1.48 A), being about the same as that of 0,, while the 0-F bonds are considerably longer than those in OF, (1.575

Accurate theoretical characterization of dioxygen difluoride: a problem resolved

“…21 Two types of MRCI computations were performed. The first is based on a full-valence MCSCF calculation with 26 electrons in the valence space and 16 active orbitals, the complete active space (CAS) is thus denoted as CAS (26,16). Only the 1s orbitals were frozen.…”

“…The flatness of these curves explain the computational difficulties in characterizing the minimum and Table 1 Calculated energies and geometry parameters of stationary points of FOOF as obtained with various methods and basis sets. MRCI (18,12) denotes a calculation based on a CAS (18,12), while MRCI (26,16) refers to a CAS (26,16). See text for details.…”

“…25 It is difficult in particular to identify the ''torsional mode''. The assignments given in Table 3 are due to Loos et al 26 and labelled tentative, they should be understood with this complexity in mind.…”