Reduced Density Matrix Theory for Vibrational Absorption Line Shape in Energy Transfer Systems: Non-Condon Effects in Water

Bulletin of the Korean chemical society

Mino Yang¹ 

关键词: Line shape;    Vibration;    Water;    Energy transfer;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

Using the projection operator technique, a reduced density matrix theory for linear absorption spectrum of energy transfer systems is developed for the theoretical absorption line shape of the systems with non-Condon transitions. As an application, we considered a model system of OH vibrations of water. In the present model calculation, the OH vibration modes are coupled to each other via intra-molecular coupling mechanism while their intermolecular couplings are turned off. The time-correlation functions appearing in the formulation are calculated from a mixed quantum/classical mechanics method. The present theory is successful in reproducing the exact absorption line shape. Also the present theory was improved from an existing approximate theory, time-averaged approximation approach.

【 授权许可】

Unknown