POLYQUANT Theoretical developments for precision spectroscopy of polyatomic and polyelectronic molecules

Summary

I propose research for an increasingly accurate quantum mechanical computation of small molecular systems including non-adiabatic, relativistic, and radiative effects. The computed rovibronic energy intervals will be directly comparable with high-resolution and precision spectroscopy measurements. The accuracy goal for theory (and experiment) is more than six-orders of magnitude tighter than the usual chemical accuracy defined to be on the order of 1 kcal/mol. The rovibronic eigenstates obtained from effective non-adiabatic, relativistic-radiative Hamiltonians to be developed will provide the most fundamental and most detailed quantum dynamical fingerprint of the molecular system, and as a complete database they are necessary for the simulation of a variety of molecular phenomena including ultrafast laser-molecule interactions.

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Web resources:	https://cordis.europa.eu/project/id/851421
Start date:	01-01-2020
End date:	31-12-2024
Total budget - Public funding:	1 424 175,00 Euro - 1 424 175,00 Euro