甲基紫分子拉曼激发虚态的研究

从拉曼峰强入手，求得了甲基紫分子的“时间分辨键极化率”，并与第一原理计算的基态电子密度做对比，讨论了该分子的激发拉曼虚态的性质.研究结果表明，该分子的拉曼激发虚态中电子向分子外围以及两环之间的键流动，并且拉曼弛豫后的键极化率分布与基态电子的密度分布相似.通过研究键极化率的弛豫过程，发现连接两环的键上的键极化率弛豫时间较其他键大.这些结果说明了甲基紫这类双环分子拉曼激发虚态的性质，这对于研究拉曼散射的中间态具有一定意义. 关键词： 拉曼峰强 时间分辨键极化率 弛豫特征时间

The study of Raman excited virtual state:a case study of methylviologen

An algorithm is employed to elucidate the molecular bond polarizabilities of methylviologen, including their temporal relaxations，from Raman intensities. The main characteristic of the Raman excited virtual state of MV is that the excited electrons tend to flow to the molecule periphery and to the bond connecting its two rings due to electronic repulsion. The bond electron densities of its ground state can be mapped out by the temporal bond polarizabilities at the final stage of relaxation.