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Interaction of Chiral Propylene Oxide (CH₃CHCH₂O) with Helium: Potential Energy Surface and Scattering Calculations
ACS Earth and Space Chemistry
  • Alexandre Faure
  • Paul J. Dagdigian
  • Claire Rist
  • Richard Dawes, Missouri University of Science and Technology
  • Ernesto Quintas-Sánchez, Missouri University of Science and Technology
  • Francois Lique
  • Majdi Hochlaf
Abstract

The first chiral interstellar organic molecule, propylene oxide (CH3CHCH2O), was detected recently toward the galactic center. Accurate determination of its abundance relies on the knowledge of collisional cross sections. We investigate here the rotational excitation of propylene oxide induced by collisions with helium. The calculations are based on a three-dimensional CH3CHCH2O -He potential energy surface computed using the explicitly correlated coupled-cluster theory extended to the complete basis set limit [CCSD(T)-F12b/CBS]. The interaction energies are fitted using an interpolating moving least squares method, and this potential is refitted using a partial wave expansion based on spherical harmonics. Rotational cross sections are obtained at the quantum close-coupling level for a collision energy of 10 cm-1. Convergence issues and collisional propensity rules are discussed.

Department(s)
Chemistry
Research Center/Lab(s)
Center for High Performance Computing Research
Keywords and Phrases
  • Astrochemistry,
  • Chirality,
  • Energy Transfer,
  • Organic Molecules,
  • Quantum Scattering
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2019 American Chemical Society (ACS), All rights reserved.
Publication Date
6-1-2019
Publication Date
01 Jun 2019
Disciplines
Citation Information
Alexandre Faure, Paul J. Dagdigian, Claire Rist, Richard Dawes, et al.. "Interaction of Chiral Propylene Oxide (CH₃CHCH₂O) with Helium: Potential Energy Surface and Scattering Calculations" ACS Earth and Space Chemistry Vol. 3 Iss. 6 (2019) p. 964 - 972 ISSN: 2472-3452
Available at: http://works.bepress.com/richard_dawes/130/