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      Modeling Interstellar Amorphous Solid Water Grains by Tight-Binding Based Methods: Comparison Between GFN-XTB and CCSD(T) Results for Water Clusters

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          Abstract

          One believed path to Interstellar Complexes Organic Molecules (iCOMs) formation inside the Interstellar Medium (ISM) is through chemical recombination at the surface of amorphous solid water (ASW) mantle covering the silicate-based core of the interstellar grains. The study of these iCOMs formation and their binding energy to the ASW, using computational chemistry, depends strongly on the ASW models used, as different models may exhibit sites with different adsorbing features. ASW extended models are rare in the literature because large sizes require very large computational resources when quantum mechanical methods based on DFT are used. To circumvent this problem, we propose to use the newly developed GFN-xTB Semi-empirical Quantum Mechanical (SQM) methods from the Grimme’s group. These methods are, at least, two orders of magnitude faster than conventional DFT, only require modest central memory, and in this paper we aim to benchmark their accuracy against rigorous and resource hungry quantum mechanical methods. We focused on 38 water structures studied by MP2 and CCSD(T) approaches comparing energetic and structures with three levels of GFN-xTB parametrization (GFN0, GFN1, GFN2) methods. The extremely good results obtained at the very cheap GFN-xTB level for both water cluster structures and energetic paved the way towards the modeling of very large AWS models of astrochemical interest.

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          GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

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            A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1-86).

            We propose a novel, special purpose semiempirical tight binding (TB) method for the calculation of structures, vibrational frequencies, and noncovalent interactions of large molecular systems with 1000 or more atoms. The functional form of the method is related to the self-consistent density functional TB scheme and mostly avoids element-pair-specific parameters. The parametrization covers all spd-block elements and the lanthanides up to Z = 86 using reference data at the hybrid density functional theory level. Key features of the Hamiltonian are the use of partially polarized Gaussian-type orbitals, a double-ζ orbital basis for hydrogen, atomic-shell charges, diagonal third-order charge fluctuations, coordination number-dependent energy levels, a noncovalent halogen-bond potential, and the well-established D3 dispersion correction. The accuracy of the method, called Geometry, Frequency, Noncovalent, eXtended TB (GFN-xTB), is extensively benchmarked for various systems in comparison with existing semiempirical approaches, and the method is applied to a few representative structural problems in chemistry.
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              Surface Recombination of Hydrogen Molecules

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                Author and article information

                Contributors
                osvaldo.gervasi@unipg.it
                beniamino.murgante@unibas.it
                sanjay.misra@covenantuniversity.edu.ng
                cgarau@unica.it
                ivanblecic@unica.it
                david.taniar@monash.edu
                bob@is.kyusan-u.ac.jp
                arocha@dps.uminho.pt
                eufemia.tatantino@poliba.it
                carmelomaria.torre@poliba.it
                yeliz.karaca@ieee.org
                aureleroger.germain@unito.it
                Journal
                978-3-030-58814-4
                10.1007/978-3-030-58814-4
                Computational Science and Its Applications – ICCSA 2020
                Computational Science and Its Applications – ICCSA 2020
                20th International Conference, Cagliari, Italy, July 1–4, 2020, Proceedings, Part V
                978-3-030-58813-7
                978-3-030-58814-4
                26 August 2020
                : 12253
                : 745-753
                Affiliations
                [8 ]GRID grid.9027.c, ISNI 0000 0004 1757 3630, University of Perugia, ; Perugia, Italy
                [9 ]GRID grid.7367.5, ISNI 0000000119391302, University of Basilicata, ; Potenza, Potenza Italy
                [10 ]GRID grid.411932.c, ISNI 0000 0004 1794 8359, Chair- Center of ICT/ICE, , Covenant University, ; Ota, Nigeria
                [11 ]GRID grid.7763.5, ISNI 0000 0004 1755 3242, University of Cagliari, ; Cagliari, Italy
                [12 ]GRID grid.7763.5, ISNI 0000 0004 1755 3242, University of Cagliari, ; Cagliari, Italy
                [13 ]GRID grid.1002.3, ISNI 0000 0004 1936 7857, Clayton School of Information Technology, , Monash University, ; Clayton, VIC Australia
                [14 ]GRID grid.411241.3, ISNI 0000 0001 2180 6482, Department of Information Science, , Kyushu Sangyo University, ; Fukuoka, Japan
                [15 ]GRID grid.10328.38, ISNI 0000 0001 2159 175X, University of Minho, ; Braga, Portugal
                [16 ]GRID grid.4466.0, ISNI 0000 0001 0578 5482, Polytechnic University of Bari, ; Bari, Italy
                [17 ]GRID grid.4466.0, ISNI 0000 0001 0578 5482, Polytechnic University of Bari, ; Bari, Italy
                [18 ]GRID grid.168645.8, ISNI 0000 0001 0742 0364, Department of Neurology, , University of Massachusetts Medical School, ; Worcester, MA USA
                [19 ]GRID grid.7605.4, ISNI 0000 0001 2336 6580, Dipartimento di Chimica, , Università degli Studi di Torino, ; via P. Giuria 7, 10125 Turin, Italy
                [20 ]GRID grid.7605.4, ISNI 0000 0001 2336 6580, Nanostructured Interfaces and Surfaces (NIS) Centre, , Università degli Studi di Torino, ; via P. Giuria 7, 10125 Turin, Italy
                Author information
                http://orcid.org/0000-0001-8886-9832
                Article
                62
                10.1007/978-3-030-58814-4_62
                7974350
                5ba8fadb-6c09-4e73-986f-acea05526dde
                © Springer Nature Switzerland AG 2020

                This article is made available via the PMC Open Access Subset for unrestricted research re-use and secondary analysis in any form or by any means with acknowledgement of the original source. These permissions are granted for the duration of the World Health Organization (WHO) declaration of COVID-19 as a global pandemic.

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                © Springer Nature Switzerland AG 2020

                interstellar medium,complexes organic molecules,aws water models,tight binding

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