Isomers of C7H7 +: benzylium (Bz+, left) and tropylium (Tr+, right).
Structures for Bz+-Ar and Bz+-Ar2, giving the Ar binding energy (D 0) and distance above the Bz+ plane (R e ). In both cases, the Ar atom(s) sit 3.46 Å from the C atom attached to the methylidene group.
Electronic spectrum of Bz+-Ar, recorded by monitoring the Bz+ photofragment.
Molecular orbitals involved in the S1←S0 transition of Bz+ (top), and calculated S0 and S1 equilibrium geometries (bottom).
The S1←S0 band system of Bz+: experimental spectrum (top) and simulated spectrum based on TD-DFT calculations (bottom).
Franck-Condon active vibrational modes for the S1←S0 transition of Bz+. Vibrational frequencies are S1 values.
Excited state properties of Bz+, including experimental transition energies, calculated vertical/adiabatic transition energies, and oscillator strengths (f).
Wavenumbers (vacuum) and assignments for vibronic transitions of Bz+-Ar and Bz+ in a neon matrix (from Ref. 20 ). Uncertainties in measured band Bz+-Ar positions are ±15 cm−1.
Article metrics loading...
Full text loading...