Università degli Studi di Milano Simulates Dynamics With Wavepackets

Researchers at Università degli Studi di Milano have developed a new semiclassical method for simulating non-adiabatic molecular dynamics that differs from traditional single-surface approaches by employing two coupled Gaussian wavepackets, each evolving on a separate diabatic potential energy surface. This technique allows for a more nuanced modeling of complex molecular behavior, particularly in scenarios where the Born-Oppenheimer approximation breaks down. To validate their method, the team first performed a check to ensure both approximations reproduce Rabi oscillations, before applying it to two non-adiabatic potential energy scenarios. The first involves two coupled displaced harmonic oscillators, as in a typical electron transfer reaction, and the second comprises a Morse potential coupled to an upper…