Quantum study of the CH3+ photodissociation in full-dimensional neural network potential energy surfaces

• Published in: The Journal of chemical physics Vol. 160; no. 18
• Main Authors: Mazo-Sevillano, Pablo del, Aguado, Alfredo, Goicoechea, Javier R., Roncero, Octavio
• Format: Journal Article
• Language: English
• Published: United States 14.05.2024
• ISSN: 0021-9606; 1089-7690
• DOI: 10.1063/5.0206895

CH3+, a cornerstone intermediate in interstellar chemistry, has recently been detected for the first time by using the James Webb Space Telescope. The photodissociation of this ion is studied here. Accurate explicitly correlated multi-reference configuration interaction ab initio calculations are done, and full-dimensional potential energy surfaces are developed for the three lower electronic states, with a fundamental invariant neural network method. The photodissociation cross section is calculated using a full-dimensional quantum wave packet method in heliocentric Radau coordinates. The wave packet is represented in angular and radial grids, allowing us to reduce the number of points physically accessible, requiring to push up the spurious states appearing when evaluating the angular kinetic terms, through projection technique. The photodissociation spectra, when employed in astrochemical models to simulate the conditions of the Orion bar, result in a lesser destruction of CH3+ compared to that obtained when utilizing the recommended values in the kinetic database for astrochemistry.