Rationalization of Experimental Photoelectron Spectra of Cynocyclopentadienide Anion (CpCN - ) via Vibronic Coupling Theory

Puntos clave

• This research aims to analyze the vibronic coupling in the electronic states of the Cynocyclopentadienide anion (CpCN-).
• Conducted adiabatic and nonadiabatic calculations of the first four electronic states.
• Calculated wave-packet–density maps to illustrate the vibronic coupling effects.
• Identified key differences between adiabatic and nonadiabatic treatments in spectral features.
• Provided enhanced understanding of the vibrational interactions affecting electronic transitions.