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Impacts of Quantum Chemistry Calculations on Exoplanetary Science, Planetary Astronomy, and Astrophysics

Authors :
Kao, Der-you
Gacesa, Marko
Wentzcovitch, Renata M.
Domagal-Goldman, Shawn
Kopparapu, Ravi K.
Klippenstein, Stephen J.
Charnley, Steven B.
Henning, Wade G.
Renaud, Joe
Romani, Paul
Lee, Yuni
Nixon, Conor A.
Jackson, Koblar A.
Cordiner, Martin A.
Lombardo, Nicholas A.
Wieman, Scott
Airapetian, Vladimir
Allen, Veronica
Pidhorodetska, Daria
Kohler, Erika
Moses, Julianne
Livengood, Timothy A.
Simkus, Danielle N.
Planavsky, Noah J.
Dong, Chuanfei
Yuen, David A.
Berg, Arie van den
Pavlov, Alexander A.
Fortney, Jonathan J.
Publication Year :
2019

Abstract

Several of NASA missions (TESS, JWST, WFIRST, etc.) and mission concepts (LUVOIR, HabEx, and OST) emphasize the exploration and characterization of exoplanets, and the study of the interstellar medium. We anticipate that a much broader set of chemical environments exists on exoplanets, necessitating data from a correspondingly broader set of chemical reactions. Similarly, the conditions that exist in astrophysical environments are very different from those traditionally probed in laboratory chemical kinetics studies. These are areas where quantum mechanical theory, applied to important reactions via well-validated chemical kinetics models, can fill a critical knowledge gap. Quantum chemical calculations are also introduced to study interior of planets, photochemical escape, and many critical chemical pathways (e.g. prebiotic environments, contaminations, etc.) After years of development of the relevant quantum chemical theories and significant advances in computational power, quantum chemical simulations have currently matured enough to describe real systems with an accuracy that competes with experiments. These approaches, therefore, have become the best possible alternative in many circumstances where performing experiments is too difficult, too expensive, or too dangerous, or simply not possible. In this white paper, several existing quantum chemical studies supporting exoplanetary science, planetary astronomy, and astrophysics are described, and the potential positive impacts of improved models associated with scientific goals of missions are addressed. In the end, a few recommendations from the scientific community to strengthen related research efforts at NASA are provided.

Details

Database :
arXiv
Publication Type :
Report
Accession number :
edsarx.1904.07161
Document Type :
Working Paper