The goal of the present work is to develop an excited-state distribution function that can be used to calculate electronic transition dipole moment time correlation functions at a considerably low computational cost. An additional merit of the distribution function is its capability to probe the Hertzberg–Teller vibronic coupling effect in terms of the previously reported Condon correlation functions in the literature without having to start from the equilibrium density operator to probe spectral non-Condon effects, thereby exploring Hertzberg–Teller vibronic coupling by building on the Condon regime. It is easily extendable to anharmonic systems. Model calculations are reported to show the high degree of accuracy and computational efficiency of the presented approach. Application to a photosynthetic system such as pheophytin a in triethylamine is provided.
|Number of pages||9|
|Journal||Journal of Computational Chemistry|
|Publication status||Published - Oct 5 2021|
ASJC Scopus subject areas
- Computational Mathematics