The reaction with the He+. cation is considered one of the most important processes in the destruction of interstellar complex organic molecules (iCOMs). The development of accurate astrochemical databases requires the detailed knowledge of the rate constants and branching ratios of the processes. The dynamics of the charge exchange process between He+. and methyl cyanide (CH3CN) can be studied through a Landau-Zener-Stückelberg approach, which needs a detailed analysis of the potential energy surface (PES). In the present contribution, the Improved Lennard-Jones (ILJ) formulation is used to unveil the main features of the PES for He+. plus CH3CN reaction, in order to set the stage for an accurate investigation of the dynamics of the charge-exchange process. The low computational cost and the high portability of the ILJ formulation allows to extend the approach to the study of different systems, with relevance in several fields, ranging from astrochemistry to nanomaterials.
The He+. + CH3CN Charge-Exchange Reaction: A Combined Semi-empirical and Quantum Chemical Study / Mancini, Luca; de Aragão, Emília Valença Ferreira; Pirani, Fernando; Rosi, Marzio; Faginas-Lago, Noelia; Ascenzi, Daniela. - ELETTRONICO. - 14818 LNCS:(2024), pp. 39-54. [10.1007/978-3-031-65273-8_3]
The He+. + CH3CN Charge-Exchange Reaction: A Combined Semi-empirical and Quantum Chemical Study
Ascenzi, Daniela
2024-01-01
Abstract
The reaction with the He+. cation is considered one of the most important processes in the destruction of interstellar complex organic molecules (iCOMs). The development of accurate astrochemical databases requires the detailed knowledge of the rate constants and branching ratios of the processes. The dynamics of the charge exchange process between He+. and methyl cyanide (CH3CN) can be studied through a Landau-Zener-Stückelberg approach, which needs a detailed analysis of the potential energy surface (PES). In the present contribution, the Improved Lennard-Jones (ILJ) formulation is used to unveil the main features of the PES for He+. plus CH3CN reaction, in order to set the stage for an accurate investigation of the dynamics of the charge-exchange process. The low computational cost and the high portability of the ILJ formulation allows to extend the approach to the study of different systems, with relevance in several fields, ranging from astrochemistry to nanomaterials.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione
