DFT computation of the electron spectra of thiophene

Abstract

Recent experiments on thiophene using synchrotron radiation stimulated the present density functional theory (DFT) study of the various types of electron spectroscopy using the DFT methods we developed in our laboratory. Besides the confirmation of the experimental interpretations, the results of the present study strongly validate the methods used for the various types of electron spectroscopy. The average absolute deviations of the DFT results for thiophene from experiment are 0.22 eV for vertical ionization energies of outer valence electrons, 0.10 eV for carbon 1s binding energies, 0.19 eV for vertical valence excitation energies, and 0.18 eV for X-ray absorption energies. The calculated carbon 1s binding energies for bithiophene and terthiophene are also within 0.1 eV of synchrotron experiment. We conclude that workers using synchrotron radiation to study electronic processes of gas-phase molecules can apply our DFT methods for the interpretation of their experimental results.