利用含时波包方法计算了NaI的基态、激发态和NaI⁺离子基态的态布居数，全面研究且定量分析了泵浦和探测激光参数对非绝热NaI分子激发、解离和电离几率的影响。结果表明：泵浦激光是分子激发和解离的唯一影响因素，而电离则受泵浦激光和探测激光的共同影响。解离和电离过程相互竞争和共存。弱场强、短波长、窄脉宽和长延时的激光场有利于解离，反之则有利于电离。通过调整激光脉冲的形式，可以控制激发、解离和电离选择。研究结果对分子光谱学具有重要价值，也有助于在实验上实现光学分子控制。

Over the past decade the integration of ultrafast spectroscopy with nanoscience has greatly propelled the development of nanoscience, as the key information gleaned from the mechanistic studies with the assistance of ultrafast spectroscopy enables a deeper understanding of the structure–function interplay and various interactions involved in the nanosystems. This mini-review presents an overview of the recent advances achieved in our ultrafast spectroscopy laboratory that address the ultrafast dynamics and related mechanisms in several representative nanomaterial complex systems by means of femtosecond time-resolved transient absorption spectroscopy.We attempt to convey instructive, consistent information regarding the important processes, pathways, dynamics, and interactions involved in the nanomaterial complex systems, most of which exhibit excellent performance in photocatalysis.