Global minimum energy structure for HMHP.
Main orbitals involved in the excitation process.
Potential energy (eV) of the two lowest electronic states along the dissociation coordinates. (a) O–O bond; (b) C–OH bond.
Simulated optical absorption spectrum (solid line) compared to the experimental absorption cross sections from Ref. 34 (dashed line with open circles).
Optimized geometry for HMHP at different levels of theory, using the aug-cc-pVTZ basis set (in Å and degrees).
Vibrational frequencies and intensities for HMHP. Experimental values taken from Ref. 32.
Vertical excitation energies (eV), spatial extent (a.u.), transition moments (a.u.), main transitions, and CI coefficients for low lying electronic states of HMHP.
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