Vibrational effects on generalized oscillator strengths of ammonia

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Abstract

Ab initio calculations of generalized oscillator strengths (GOSs) are carried out to investigate the influence of nuclear dynamics on electron-impact electronic excitations in ammonia. Momentum-transfer-dependentGOSs or GOS profiles are calculated for transitions to the three lowest excited singlet-states at the equation-of-motion coupled-cluster singles and doubles level, and comparison is made with available experimental data. In the calculations, the effects of molecular vibration are explicitly included beyond the Condon approximation. The result reveals that the out-of-plane bending vibration leads to the shift of the minimum position of GOS profile for each A vibronic level. Furthermore, isotope effects on the transition to the B and C' states are examined by performing the calculation for NH3 and its isotopomers.

Original languageEnglish
Article number135202
JournalJournal of Physics B: Atomic, Molecular and Optical Physics
Volume54
Issue number13
DOIs
Publication statusPublished - 2021 Jul

Keywords

  • Ammonia
  • Electron energy loss spectroscopy
  • Generalized oscillator strength
  • Isotope effect
  • Vibronic effect

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics

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