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

本课题将用量子化学的方法研究有机系统内部界面的振动跃迁。对于含有pi电子系统的有机化合物，主要关注的是(i)不同电子和电荷状态的结构，这是用从头算方法计算的，（ii）单次和多次激发的界面特定动力学，这是用考虑振动-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.