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-dependent GOSs 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 vibronic level. Furthermore, isotope effects on the transition to the and states are examined by performing the calculation for NH₃ and its isotopomers.

进行广义振子强度 (GOS) 的从头算计算，以研究核动力学对氨中电子撞击电子激发的影响。计算动量传递相关的 GOS 或 GOS 曲线，用于在运动方程耦合簇单重态和双重态下跃迁到三个最低激发单重态，并与可用的实验数据进行比较。在计算中，除了 Condon 近似之外，还明确包括了分子振动的影响。结果表明，面外弯曲振动导致每个振动级的GOS剖面最小位置发生偏移。此外，同位素对过渡到和通过对 NH ₃及其同位素异构体进行计算来检查状态。