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.
|ジャーナル||Journal of Physics B: Atomic, Molecular and Optical Physics|
|出版ステータス||Published - 2021 7|
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