Anharmonicity and vibrational coupling from ab-initio molecular dynamics*

We discuss on going advances in developing methods based on ab-initio molecular dynamics to simulate and understand vibrational dynamics, with focus on anharmonicity and vibrational coupling. This achievement is essential to understand at molecular level photoinduced processes on fast and ultrafast scale (femtoseconds to picoseconds). To this aim, we adopt time resolved vibrational analysis designed to follow equilibrium and transient vibrational dynamics extracted from ground and excited state trajectories.[1-5] We present results obtained for charge transfer complexes and photochromic reactions. We also discuss perspectives, limits and future challenges of these methods.

References

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5. M. G. Chiariello, U. Raucci, F. Coppola, N. Rega Phys. Chem. Chem. Phys., 2018, DOI: 10.1039/C8CP04707C