Ab initio constructed diabatic surfaces of NO2 and the photodetachment spectra of its anion

• Published in: The Journal of chemical physics Vol. 143; no. 24; p. 244307
• Main Authors: Mukherjee, Saikat, Mukherjee, Bijit, Sardar, Subhankar, Adhikari, Satrajit
• Format: Journal Article
• Language: English
• Published: United States American Institute of Physics 28.12.2015
• Subjects: Adiabatic flow; Anions; Coupling; Electron states; Electronic structure; Hilbert space; Intersections; Jahn-Teller effect; Nitrogen dioxide; Photodetachment; Potential energy

A thorough investigation has been performed for electronic structure, topological effect, and nuclear dynamics of NO2 molecule, where the adiabatic potential energy surfaces (PESs), conical intersections between the ground (X2A1) and the first excited state (A2B2), and the corresponding non-adiabati...