Coding Cross Sections of an Electron Charge Transfer Process

Abstract

The paper presents the algorithm of a code written for computing the cross section for a charge transfer process involving a neutral molecule and a monatomic ion. The entrance and exit potential energy surfaces, driving the collision dynamics, are computed employing the Improved Lennard-Jones function that accounts for the role of non-electrostatic forces, due to size repulsion plus dispersion and induction attraction. In addition, electrostatic components, affecting the entrance channels, are evaluated as sum of Coulomb contributions, determined by the He${}^{+}$ ion interacting with the charge distribution on the molecular frame. The cross section is estimated by employing the Landau-Zener-Stückelberg approach. The code implemented has been employed in systems involving helium cation and a small organic molecule, such as methanol, dimethyl ether and methyl formate.

arXiv comment16 pages, 5 figures. Preprint version submitted to LNCS (Springer) ICCSA2022. The final authenticated version is available online at https://doi.org/10.1007/978-3-031-10592-0_24

References in corpus (13)

• Complex Chemistry in Star-Forming Regions: An Expanded Gas-Grain Warm-up Chemical Model
• Formation of methyl formate and other organic species in the warm-up phase of hot molecular cores
• The Cologne Database for Molecular Spectroscopy, CDMS, in the Virtual Atomic and Molecular Data Centre, VAMDC
• A KInetic Database for Astrochemistry (KIDA)
• Our astrochemical heritage
• 2021 Census of Interstellar, Circumstellar, Extragalactic, Protoplanetary Disk, and Exoplanetary Molecules
• Chemistry of Dark Clouds: Databases, Networks, and Models
• Formation of complex organic molecules in cold objects: the role of gas phase reactions
• Formation of Complex Molecules in Prestellar Cores: a Multilayer Approach
• Multilayer modeling of porous grain surface chemistry I. The GRAINOBLE model
• Seeds Of Life In Space (SOLIS): The organic composition diversity at 300--1000 au scale in Solar-type star forming regions
• The genealogical tree of ethanol: gas-phase formation of glycolaldehyde, acetic acid and formic acid
• Interstellar formamide (NH${}_2$CHO), a key prebiotic precursor