Chemical bond elongation following core-excitation of ammonia : resonant Auger spectra calculation

Theoretical resonant Auger decay spectra of ammonia with core-hole excited state dynamics simulation were investigated and some specific features of the experiment, except for a vibrational structure, were reproduced. A power spectral analysis with short-time maximum entropy method has been applied, and an obtained vibrational spacing assigned to the NH stretching mode was 340 meV, which was consistent with the experiment of 390 +/- 10 meV. Proton dynamics of ammonia on the first core-excited state was discussed