Project description DEENESFRITPL 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. Show the project objective Hide the project objective 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 natural sciencescomputer and information sciencesdatabasesnatural sciencesphysical sciencesopticsspectroscopy Programme(s) H2020-EU.1.1. - EXCELLENT SCIENCE - European Research Council (ERC) Main Programme Topic(s) ERC-2019-STG - ERC Starting Grant Call for proposal ERC-2019-STG See other projects for this call Funding Scheme ERC-STG - Starting Grant Coordinator EOTVOS LORAND TUDOMANYEGYETEM Net EU contribution € 1 424 175,00 Address Egyetem ter 1-3 1053 Budapest Hungary See on map Region Közép-Magyarország Budapest Budapest Activity type Higher or Secondary Education Establishments Links Contact the organisation Opens in new window Website Opens in new window Participation in EU R&I programmes Opens in new window HORIZON collaboration network Opens in new window Other funding € 0,00 Beneficiaries (1) Sort alphabetically Sort by Net EU contribution Expand all Collapse all EOTVOS LORAND TUDOMANYEGYETEM Hungary Net EU contribution € 1 424 175,00 Address Egyetem ter 1-3 1053 Budapest See on map Region Közép-Magyarország Budapest Budapest Activity type Higher or Secondary Education Establishments Links Contact the organisation Opens in new window Website Opens in new window Participation in EU R&I programmes Opens in new window HORIZON collaboration network Opens in new window Other funding € 0,00
