Double photoionization of alcohol molecules

• The double valence photoionization spectra of methanol, ethanol, and n-propyl alcohol have been recorded using a time-of-flight photoelectron-photoelectron coincidence technique. The spectra show a well-defined onset followed by broad rounded bands. The lowest vertical double ionization energies have been determined for all molecules and are found to be 32.1, 29.6, and 28.2 eV, respectively. These energies have been applied along with single ionization energies from conventional photoelectron spectra to investigate a recently derived rule of thumb for determination of the lowest double ionization energy in molecules. Many-electron ab initio calculations have been performed on the dicationic ground states in good agreement with the experimental values. For methanol, also excited dicationic states have been calculated up to about 40 eV and used for a detailed interpretation of the experimental spectrum.

Ämnesord

NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

Nyckelord

multireference perturbation-theory

tof-pepeco measurements

double-ionization

wave-functions

basis-sets

spectra

Physics

Fysik

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