Theoretical developments for precision spectroscopy of polyatomic and polyelectr...
Theoretical developments for precision spectroscopy of polyatomic and polyelectronic molecules
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 comp...
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Información proyecto POLYQUANT
Duración del proyecto: 61 meses
Fecha Inicio: 2019-11-05
Fecha Fin: 2024-12-31
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Descripción del proyecto
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.