Federal Research Grant - IPD-STEMA 2023 – Fellowships in Sciences, Technology, Engineering, Materials and Agrobiotechnology

Funding Duration - 24 Months

Starting of the Project - 1 January 2024 

Host Institute - University of Liege

Project Summary: With the advancement in laser technology over the past decade, it is now possible to directly observe and control electronic and nuclear dynamics in atoms and molecules with their natural time scale. Ultrashort optical pulses can be used to selectively modify and control the outcome of chemical reactions. However, in the ultrafast time scale, because of the entanglement of electronic and nuclear motion, theoretical description of such photo-induced reaction remains a challenge. 

In this project, we will investigate the photo-induced coupled electron nuclear dynamics of norbornadiene. On the exposure of few femtosecond optical pulse, norbornadiene leads to two different reaction channels, a photoisomerization to quadricyclane through a [2+2] 4C ring closure and a fragmentation via a [4+2] Retro-Diels–Alder cycloreversion which leads to cyclopentadiene and acetylene products. We will design control schemes based on selective excitation of specific electronic coherences with short 1-3 fs UV or IR optical pulses to favor one or the other channel.  The role of entanglement between nuclear and electronic DOF’s for controlling the dynamics will be investigated. In industrial applicability, a controlled photo-induced reaction of norbornadine would be advantageous for energy storage materials.