Quantum study of the CH$_3^+$ photodissociation in full dimension Neural Networks potential energy surfaces

Quantum study of the CH$_3^+$ photodissociation in full dimension Neural Networks potential energy surfaces
Pablo del Mazo-Sevillano, Alfredo Aguado, Javier R. Goicoechea, Octavio Roncero
arXiv:2404.15032v1 Announce Type: new
Abstract: CH$_3^+$, a cornerstone intermediate in interstellar chemistry, has recently been detected for the first time by the James Webb Space Telescope. The photodissociation of this ion is studied here. Accurate explicitly correlated multi-reference configuration interaction {it 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 to reduce the number of points physically accessible, requiring to push up the spurious states appearing when evaluating the angular kinetic terms, through a projection technique. The photodissociation spectra, when employed in astrochemical models to simulate the conditions of the Orion Bar, results in a lesser destruction of CH$_3^+$ compared to that obtained when utilizing the recommended values in the kinetic database for astrochemistry (KIDA).arXiv:2404.15032v1 Announce Type: new
Abstract: CH$_3^+$, a cornerstone intermediate in interstellar chemistry, has recently been detected for the first time by the James Webb Space Telescope. The photodissociation of this ion is studied here. Accurate explicitly correlated multi-reference configuration interaction {it 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 to reduce the number of points physically accessible, requiring to push up the spurious states appearing when evaluating the angular kinetic terms, through a projection technique. The photodissociation spectra, when employed in astrochemical models to simulate the conditions of the Orion Bar, results in a lesser destruction of CH$_3^+$ compared to that obtained when utilizing the recommended values in the kinetic database for astrochemistry (KIDA).