Project description
Probing quantum dynamics in small molecule systems
Exploring the quantum mechanical properties of small molecules provides the basis for a quantitative understanding of chemistry and also a testing ground for new theories of molecular structure and reactivity. The EU-funded POLYQUANT project aims to provide a quantum mechanical computation of the non-adiabatic, relativistic and radiative effects of small molecules. The collected data will provide fundamental information about the dynamical fingerprint of the molecular systems and will provide the basis for simulating a variety of molecular phenomena, including how molecules interact with ultra-fast lasers.
Objective
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.
Fields of science
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Funding Scheme
ERC-STG - Starting GrantHost institution
1053 Budapest
Hungary