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A Minimal Model of Potential Energy Surface for the CO2 – CO System

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Computational Science and Its Applications – ICCSA 2021 (ICCSA 2021)

Part of the book series: Lecture Notes in Computer Science ((LNTCS,volume 12958))

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Abstract

Analytical models of potential energy surfaces are desirable for applications to classical and quantum molecular dynamics simulations, as well as calculation of spectroscopic properties. Here, we present a minimal model based on the expansion in spherical harmonics of the interaction potential between CO2 and CO molecules, both assumed as rigid rotors. This approach consists in determining a minimal number of energy points related to representative mutual orientations of the molecules (configurations) by ab initio calculations. The spherical harmonics expansion represents an exact transformation of these quantum chemical input data. The model permits interpolation and possible implementation of sets of input data at a higher level of theory.

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Acknowledgement

The authors thank the University of Perugia for financial support through the AMIS project (“Dipartimenti di Eccellenza-2018-2022”). AL acknowledges the Dipartimento di Chimica, Biologia e Biotecnologie for funding under the “Fondo Ricerca di Base 2019” program and the Italian Space Agency (ASI) Life in Space project (ASI N. 2019-3-U.0). NFL thanks the Dipartimento di Chimica, Biologia e Biotecnologie for funding under the “Fondo Ricerca di Base 2020” program. The authors also thank the OU Supercomputing Center for Education & Research (OSCER) at the University of Oklahoma (OU) for the allocated computing time.

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Authors and Affiliations

  1. Dipartimento di Chimica, Biologia e Biotecnologie – Università degli Studi di Perugia, Perugia, Italy

    Concetta Caglioti, Maria Noelia Faginas Lago, Andrea Lombardi & Federico Palazzetti

  2. Dipartimento di Medicina e Chirurgia - Università degli Studi di Perugia, Perugia, Italy

    Concetta Caglioti

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  1. Concetta Caglioti
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  2. Maria Noelia Faginas Lago
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  3. Andrea Lombardi
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  4. Federico Palazzetti
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Corresponding author

Correspondence to Federico Palazzetti .

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Editors and Affiliations

  1. University of Perugia, Perugia, Italy

    Osvaldo Gervasi

  2. University of Basilicata, Potenza, Potenza, Italy

    Beniamino Murgante

  3. Covenant University, Ota, Nigeria

    Sanjay Misra

  4. University of Cagliari, Cagliari, Italy

    Chiara Garau

  5. University of Cagliari, Cagliari, Italy

    Ivan Blečić

  6. Monash University, Clayton, VIC, Australia

    David Taniar

  7. Kyushu Sangyo University, Fukuoka, Japan

    Bernady O. Apduhan

  8. University of Minho, Braga, Portugal

    Ana Maria A. C. Rocha

  9. Polytechnic University of Bari, Bari, Italy

    Eufemia Tarantino

  10. Polytechnic University of Bari, Bari, Italy

    Carmelo Maria Torre

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Caglioti, C., Lago, M.N.F., Lombardi, A., Palazzetti, F. (2021). A Minimal Model of Potential Energy Surface for the CO2 – CO System. In: Gervasi, O., et al. Computational Science and Its Applications – ICCSA 2021. ICCSA 2021. Lecture Notes in Computer Science(), vol 12958. Springer, Cham. https://doi.org/10.1007/978-3-030-87016-4_26

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  • DOI: https://doi.org/10.1007/978-3-030-87016-4_26

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  • Publisher Name: Springer, Cham

  • Print ISBN: 978-3-030-87015-7

  • Online ISBN: 978-3-030-87016-4

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