18–20 Nov 2026
📍 IGFAE, Santiago de Compostela
Europe/Madrid timezone

Vibronic Coupling Effects in the Photoelectron Spectra of LiB$_6^-$

19 Nov 2026, 18:20
1h 10m
📍 IGFAE, Santiago de Compostela

📍 IGFAE, Santiago de Compostela

Rúa de Xoaquín Díaz de Rábago, 15705 Santiago de Compostela, A Coruña
Poster Poster + Beer

Speaker

Rishabh Kumar Pandey (The Chinese University of Hong Kong Shenzhen)

Description

The present article exhibits a theoretical exploration of vibronic coupling effects in the 193 nm experimental photoelectron spectra of the LiB$_6^-$, focusing on its six lowest-lying electronic states. Based on adiabatic potential energy curves derived from ab initio calculations, we construct a diabatic vibronic Hamiltonian and perform nuclear dynamics by adopting TD and TI formulations of quantum mechanics, treating in adiabatic (uncoupled) and non-adiabatic (coupled) scenarios. In this study, Poisson statistics provided vibronic intensity progressions from an adiabatic perspective, and the rapid transfer of electronic population confirmed the magnitude of the non-adiabatic coupling. Our final simulated spectrum reproduces the peaks of the experimental spectra in good agreement, providing the detailed vibronic interpretation of the photoelectron spectrum of LiB$_6^-$.

Author

Rishabh Kumar Pandey (The Chinese University of Hong Kong Shenzhen)

Co-author

Dr Bingyu Cui (The Chinese University of Hong Kong (Shenzhen))

Presentation materials

There are no materials yet.