(a) IR spectrum of a matrix at . (b) Difference spectrum obtained following irradiation of an as-deposited matrix at 240 nm (details in the text). (c) Difference spectrum obtained following annealing of a matrix that was first irradiated at 240 nm. (d) B3LYP/aug-cc-pVTZ predicted IR spectrum of iso-.
Relaxed potential energy surface of iso- calculated at the B3LYP/cc-pVDZ level of theory.
Relaxed potential energy surface for the complex calculated at the B3LYP/cc-pVDZ level of theory. The Br–Br distance was fixed at the equilibrium separation of .
Calculated stationary points on the potential energy surface. The energies were calculated at the CCSD(T)/aug-cc-pVDZ level on structures optimized at the B3LYP/aug-cc-pVTZ level.
(a) IR and UV/Visible spectra of a matrix at . (b) Spectra following irradiation at 240 nm. (c) Spectra following annealing to 35 K and recooling to 5 K. The bars in these spectra are predictions at the (TD)B3LYP/aug-cc-pVTZ level.
Difference IR spectrum obtained following 355 nm irradiation of matrix isolated iso-. The IR absorptions (1188, ) of the isoform decrease, while the parent bands increase.
Vibrational frequencies of iso- determined at the B3LYP/aug-cc-pVTZ level of theory.
Fully optimized geometrical parameters for the iso- species. Angles are given in degrees and bond lengths in angstroms.
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