Beyond Born–Oppenheimer based diabatic surfaces of 1,3,5-C6H3F3+ to generate the photoelectron spectra using time-dependent discrete variable representation approach

• Published in: Physical chemistry chemical physics : PCCP Vol. 24; no. 4; pp. 2185 - 2202
• Main Authors: Mukherjee, Soumya, Satyam Ravi, Dutta, Joy, Sardar, Subhankar, Adhikari, Satrajit
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 26.01.2022
• Subjects: Adiabatic flow; Couplings; Electron states; Formulas (mathematics); Hilbert space; Mathematical analysis; Photoelectrons; Potential energy; Representations; Spectra; Time dependence

In this article, Beyond Born–Oppenheimer (BBO) treatment is implemented to construct diabatic potential energy surfaces (PESs) of 1,3,5-C6H3F3+ over a series [eighteen (18)] of two-dimensional (2D) nuclear planes constituted with eleven normal modes (Q2, Q9x, Q9y, Q13x, Q13y, Q18x, Q18y, Q10x, Q10y,...