Photoelectron spectra of benzene: Can path dependent diabatic surfaces provide unique observables?

• Published in: The Journal of chemical physics Vol. 159; no. 24
• Main Authors: Sah, Mantu Kumar, Mukherjee, Soumya, Saha, Swagato, Naskar, Koushik, Adhikari, Satrajit
• Format: Journal Article
• Language: English
• Published: United States American Institute of Physics 28.12.2023
• Subjects: Adiabatic flow; Benzene; Electron states; Hydrocarbons; Photoelectrons; Potential energy; Spectra

While carrying out Beyond Born–Oppenheimer theory based diabatization, the solutions of adiabatic-to-diabatic transformation equations depend on the paths of integration over two-dimensional cross-sections of multi-dimensional space of nuclear degrees of freedom. It is shown that such path-dependent...