ESIPT in the pyrrol pyridine molecule: mechanism, timescale and yield revealed using dynamics simulations

Abstract

Excited State Intramolecular Proton Transfer in Pyrrol Pyridine is theoretically investigated using non-adiabatic dynamics simulations. The photochemical process is completely characterised: the reaction time, the total yield and the accessibility...

Which Electronic Structure Method to Choose in Trajectory Surface Hopping Dynamics Simulations? Azomethane as a Case Study

“…This limits the theoretical studies to small molecular systems (a few tens of atoms) and/or short simulation time (up to a ps). To overcome this bottleneck, the alternative has been to use computationally cheaper single-reference electronic structure methods such as the second-order algebraic diagrammatic construction (ADC(2)), − or linear response time-dependent density functional theory (TD-DFT), ,− sometimes with the Tamm–Dancoff approximation (TDA) or its spin-flip variant . Previous works studied the effect of the electronic structure methods onto the crossing topologies …”