Statistics – Computation
Scientific paper
Jun 2010
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010mss..confetd03g&link_type=abstract
"International Symposium On Molecular Spectroscopy, 65th Meeting, Held 21-25 June, 2010 at Ohio State University. http://molspec
Statistics
Computation
Matrix/Condensed Phase
Scientific paper
The photolysis products of dibromodifluoromethane following selected wavelength laser irradiation were characterized by matrix isolation infrared and UV/Visible spectroscopy, supported by ab initio calculations. Photolysis at wavelengths of 240 and 266 nm of CF2Br2:Ar samples (1:5000) held at 5 K yielded iso-CF2Br2 (F2CBrBr), a weakly bound isomer of CF2Br2, which is characterized here for the first time. The observed infrared and UV/Visible absorptions of iso-CF2Br2 are in excellent agreement with computational predictions at the B3LYP/aug-cc-pVTZ level. Single point energy calculations at the CCSD(T)/aug-cc-pVDZ level on the B3LYP optimized geometries show that the iso-form is a minimum on the CF2Br2 potential energy surface, lying some 55 kcal/mol above the CF2Br2 ground state. The energies of various stationary points on the CF2Br2 PES were characterized computationally; taken with our experimental results, these show that iso-CF2Br2 is an intermediate in the Br + CF2Br reaction leading to molecular products (CF2 + Br2). The photochemistry of the iso-form was also investigated; excitation into the intense 359 nm absorption band resulted in isomerization to CF2Br2. Our results are discussed in view of the rich literature on the gas-phase photochemistry of CF2Br2, particularly with respect to the existence of a roaming atom pathway leading to molecular products.
El-Khoury Patrick Z.
George Lisa
Kalume Aimable
Reid Scott A.
Tarnovsky Alexander
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