Binding Energy Evaluation Platform: A database of quantum chemical binding energy distributions for the astrochemical community

Abstract

The quality of astrochemical models is highly dependent on reliable binding energy (BE) values that consider the morphological and energetic variety of binding sites on the surface of ice-grain mantles. Here, we present the Binding Energy Evaluation Platform (BEEP) and database that, using quantum chemical methods, produces full BE distributions of molecules bound to an amorphous solid water (ASW) surface model. BEEP is highly automatized and allows to sample binding sites on set of water clusters and to compute accurate BEs. Using our protocol, we computed 21 BE distributions of interstellar molecules and radicals on an amorphized set of 15-18 water clusters of 22 molecules each. The distributions contain between 225 and 250 unique binding sites. We apply a Gaussian fit and report the mean and standard deviation for each distribution. We compare with existing experimental results and find that the low and high coverage experimental BEs coincide well with the high BE tail and mean value of our distributions, respectively. Previously reported single BE theoretical values are broadly in line with ours, even though in some cases significant differences can be appreciated. We show how the use of different BE values impact a typical problem in astrophysics, such as the computation of snow lines in protoplanetary discs. BEEP will be publicly released so that the database can be expanded to other molecules or ice-models in a community effort.

arXiv commentAccepted on ApJS

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• Enhanced formation of interstellar complex organic molecules on carbon monoxide ice
• Interstellar Chemistry of CN Radicals on Ices: The formation of CH3CN and CH3NC and potential connection to acetamide
• In-Depth Exploration of Catalytic Sites on Amorphous Solid Water: I. The Astrosynthesis of Aminomethanol
• Assessing realistic binding energies of some essential interstellar radicals with amorphous solid water. A fully quantum chemical approach
• Binding Energies and Vibrational Spectral Features of S${}_n$ Species on Amorphous Water-ice Mantles: A Quantum Mechanical Study
• Simulation of CH${}_3$OH ice UV photolysis under laboratory conditions
• Pathways to Interstellar Amides via Carbamoyl (NH2CO) Isomers by Radical-Neutral Reactions on Ice Grain Mantles
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• A sensitivity analysis of interstellar ice chemistry in astrochemical models
• Off-lattice Microscopic Monte Carlo Modeling of Molecular Hydrogen Formation on Carbonaceous Dust Grains
• Binding energies of small interstellar molecules on neutral and charged amorphous solid water surfaces
• CO Diffusion on Interstellar Amorphous Solid Water: A Computational Study