标题： 里德伯态和亚氨基分子NH的新共振态：氮释放的途径 显示英文标题

标题： Rydberg states and new resonant states of the imidogen molecule NH: pathways for nitrogen release

摘要： 分子的中性共振态在通过这些态的中间捕获发生的解离动力学和其他电子过程中起着非常重要的作用。 为了识别亚氨基分子NH在核间距离函数下的共振态及其相应的宽度，我们对e + NH+系统进行了详细的R矩阵计算。 在以前的工作中，我们在单个几何结构下，即NH+平衡几何Re = 2.0205 a0，识别了NH的束缚态和Feshbach共振。 在这里，我们通过在超过60个核间距离上重复计算，提供了更为详细的研究，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，特别是单重态，此前从未被研究过。 在本工作中，系统地识别了几种不同对称性的共振态，这些共振态此前未知，并计算了它们的宽度，由于存在许多避免交叉，这显得更具挑战性。 希望在此获得的束缚态和新的共振态将为其他分子动力学研究开辟道路，因为对于一些解离过程，尽管实验数据已有十多年，但由于缺乏分子数据，这些数据仍未得到证实，因此后续的理论计算也未能进行。 显示英文摘要

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.