亚氨基分子NH的里德伯态与新共振态：氮释放路径
Rydberg states and new resonant states of the imidogen molecule NH: pathways for nitrogen release
AI总结：
本文通过在60多个核间距上对e + NH+系统进行R-matrix计算，确定了亚氨基分子NH的束缚态与新共振态及其宽度，揭示了此前未知的单重态和共振态，为氮释放路径的分子动力学研究提供了关键数据。
摘要：
分子的中性共振态在解离动力学及通过中间捕获进入这些态的其他电子过程中起着非常重要的作用。为了确定亚氨基分子NH的共振态及其相应宽度作为核间距的函数，我们对e + NH+系统进行了详细的R-matrix计算。在先前的工作中，我们在单一几何构型下，即NH+平衡位置Re = 2.0205 a0处，确定了NH的束缚态和e + NH+系统中的Feshbach共振。在此我们展示了一项更为详细的工作，通过在60多个核间距上重复计算以获得相应的势能曲线。九种对称性的束缚态已被详细研究，其中许多态，特别是单重态，以前从未被研究过。不同对称性的几个共振态此前未知，现已被系统识别并在本工作中计算了其宽度，由于存在许多避免交叉，这被证明更具挑战性。希望此处获得的束缚态和新共振态将开启其他分子动力学研究，因为对于几个解离过程，尽管实验数据已存在十多年，但由于缺乏分子数据及随后的理论计算，这些数据仍未得到证实。
英文摘要：
Neutral resonant states of molecules play a very important role in the dissociation dynamics and other electronic processes that occur via intermediate capture into these states. With the goal of identifying resonant states, and their corresponding widths, of the imidogen molecule NH as a function of internuclear distance, we have performed detailed R-matrix calculations on the e + NH+ system. In a previous work, we had identified bound states of NH and Feshbach resonances in the e + NH+ system at a single geometry, namely the NH+ equilibrium Re = 2.0205 a0 . Here we present a much more detailed work by repeating the calculation on over 60 internuclear distances to obtain the corresponding potential energy curves. The bound states for nine symmetries have been detailed many of which, particularly the singlet states, were never studied before. Several resonant states of different symmetries, which were unknown until now, have been systematically identified and their widths calculated in the present work, which proved much more challenging due to presence of many avoided crossings. It is hoped that the bound and the new resonant states obtained here will open up other molecular dynamics studies, since for several dissociative processes, although experimental data existed for more than a decade, these are still uncorroborated due to absence of molecular data, and hence subsequent theoretical calculations.
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