Quantum-mechanical modeling of the dissociation of hydrogen bondsAlso known as:QM Modeling H-Bond
Grant period
2024-10-01 - 2026-09-30
Funding body
European Union
CORDIS
Call number
HORIZON-MSCA-2023-PF-01-01
Grant number
101155136
Identifier
G:(EU-Grant)101155136
Note: Hydrogen bonds are crucial in various scientific fields, including biology, chemistry and atmospheric science. While their spectroscopic features are well understood, the ultrafast dynamics of hydrogen bonds remain less explored. Current theoretical models often rely on classical or semi-classical approximations to describe nuclear movement. Funded by the Marie Skłodowska-Curie Actions programme, the QM Modeling H-Bond project aims to provide a fully quantum mechanical understanding of hydrogen bond dissociation leveraging advances in ultrafast imaging. Specifically, researchers will study the hydrogen bond dissociation dynamics of the pyrrole-H2O complex using a reduced-dimensional framework. The dissociation process will be initiated by infrared excitation. Improved understanding of the quantum dynamics of hydrogen bond dissociation should improve understanding of chemical, biological and atmospheric processes.
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