Coulomb Explosion Imaging for the Visualization of a Conical Intersection

• Published in: The journal of physical chemistry letters Vol. 10; no. 2; pp. 138 - 143
• Main Authors: Corrales, M. E, González-Vázquez, J, de Nalda, R, Bañares, L
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 17-01-2019
• ISSN: 1948-7185; 1948-7185
• DOI: 10.1021/acs.jpclett.8b03726

Coulomb explosion imaging is proposed as a method to directly map the presence of conical intersections encountered by a propagating wave packet in a molecular system. The case of choice is the nonadiabatic coupling between two dissociative surfaces in the methyl iodide molecule, probed by Coulomb explosion with short, intense near-infrared pulses causing multiple ionization. On-the-fly multidimensional trajectory calculations with surface hopping using perturbation theory and including spin–orbit coupling are performed to visualize the dynamics through the conical intersection and compare with experimental results. The possibilities and limitations of the technique are examined and discussed.