Quantum chemistry for molecular vibrational and electronic transitions at organic interfaces (B08)

在这个项目中，有机体系在内部界面的振动跃迁将用量子化学的方法进行研究。对于含有pi电子体系的有机化合物，主要关注(I)不同电子态和电荷态的结构，它是用从头算方法计算的，以及(Ii)单激发和多激发的特定界面动力学，它是用考虑振动-电子耦合的有效哈密顿量来描述的。

In this project, vibronic transitions of organic systems at internal interfaces shall be studied with the methods of quantum chemistry. The primary focus is, for organic compounds containing pi-electron systems, on (i) the structure of different electronic and charge states, which is calculated with ab initio methods, and (ii) the interface-specific dynamics of single and multiple excitations, which is described with effective Hamiltonians that take vibrational-electronic couplings into account.