CORDIS - EU research results

Theoretical developments for precision spectroscopy of polyatomic and polyelectronic molecules

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.


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.

Host institution

Net EU contribution
€ 1 424 175,00
1053 Budapest

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Közép-Magyarország Budapest Budapest
Activity type
Higher or Secondary Education Establishments
Total cost
€ 1 424 175,00

Beneficiaries (1)