Electronic structure of the oxyallyl diradical and the anion is investigated using high-level ab initio methods. Converged theoretical estimates of the energy differences between low-lying electronic states of oxyallyl (OXA) as well as detachment energies of the anion are reported. Our best estimates of the adiabatic energy differences between the anion (2)A(2) and the neutral (3)B(2) and (3)B(...

We report a photodetachment and high-resolution photoelectron imaging study of cold 2-hydroxyphenoxide anion, o - HO(C6H4)O(-), cooled in a cryogenic ion trap. Photodetachment spectroscopy revealed a dipole-bound state (DBS) of the anion, 25 ± 5 cm(-1), below the detachment threshold of 18 784 ± 5 cm−1 (2.3289 ± 0.0006 eV), i.e., the electron affinity of the 2-hydroxyphenoxy radical o - HO(C6H4...

Optical properties of symmetry-forbidden π-π transitions in benzene are calculated with the time-dependent density functional theory (TDDFT), using an adiabatic LDA functional. Quantities calculated are the envelopes of the Franck-Condon factors of the vibrationally promoted transitions and the associated oscillator strengths. The strengths, which span three orders of magnitude, are reproduced ...

The vibrational branching ratios and asymmetry parameters for CO2 have been determined in the wavelength region of 650 Å to near the ionization onset at about 840 Å. The study was performed using synchrotron radiation from the Daresbury storage ring that was dispersed with a 5 m grating monochomator that afforded resolution of 0.1 Å to 0.2 Å. This resolution allowed the study of the branching r...

X-ray absorption and core-ionization spectra of molecules pumped by two coherent infrared pulses with different polarizations are studied theoretically. We have found a sensitivity the vibrational profile x-ray probe to IR pulses. This polarization dependence is qualitatively for photoelectron spectra. Measurements this allow select difference in Franck-Condon distributions from lowest levels e...

We present a study of the excited state relaxation dynamics photosensitizer P1 used in p-type dye-sensitized solar cells. Comparative femtosecond fluorescence upconversion measurements solution and films show that dye undergoes picosecond electronic from bright Franck–Condon (FC) to low-emitting charge-transfer (CT) polar environment. The is moderately quenched on mesoporous Al2O3 isolator but ...

Polycyclic aromatic hydrocarbons, in various charge and protonation states, are key compounds relevant to combustion chemistry and astrochemistry. Here, we probe the vibrational and electronic spectroscopy of gas-phase 9-, 1-, and 2-anthracenyl radicals (C14H9) by photodetachment of the corresponding cryogenically cooled anions via slow photoelectron velocity-map imaging (cryo-SEVI). The use of...