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Bridging the gap between laboratory astrophysics and quantum chemistry: The concept of potential energy surfaces

Published online by Cambridge University Press:  12 October 2020

C. M. R. Rocha Open the ORCID record for C. M. R. Rocha [Opens in a new window]
C. M. R. Rocha*
Affiliation:
Department of Chemistry & Coimbra Chemistry Centre, University of Coimbra, 3004-535Coimbra, Portugal email: cmrocha@qui.uc.pt
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Abstract

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An exotic molecular inventory exists in space. While some species have well-known terrestrial analogs, others are very reactive and can hardly survive in the laboratory timely to allow for their characterization. With an eye toward these latter, we highlight in this contribution the role of quantum chemistry in providing astrochemically relevant data where experiment struggles. Special attention is given to the concept of molecular potential energy surfaces (PESs), a key aspect in theoretical chemical physics, and the possible dynamical attributes taken therefrom. As case studies, we outline our current efforts in obtaining global PESs of carbon clusters. It is thus hoped that, with such an active synergy between theoretical chemistry and state-of-the-art experimental/observational techniques (the pillars to the modern laboratory astrophysics), scientists may gather the required knowledge to explain the origins, abundances and the driving force toward molecular complexity in the Universe.

Keywords

potential energy surfacesquantum chemistrylaboratory astrophysics
Type
Contributed Papers
Information
Proceedings of the International Astronomical Union , Volume 15 , Symposium S350: Laboratory Astrophysics: From Observations to Interpretation , April 2019 , pp. 61 - 64
Copyright
© International Astronomical Union 2020

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