%0 Generic %1 kao2019impacts %A Kao, Der-you %A Gacesa, Marko %A Wentzcovitch, Renata M. %A Domagal-Goldman, Shawn %A Kopparapu, Ravi K. %A Klippenstein, Stephen J. %A Charnley, Steven B. %A Henning, Wade G. %A Renaud, Joe %A Romani, Paul %A Lee, Yuni %A Nixon, Conor A. %A Jackson, Koblar A. %A Cordiner, Martin A. %A Lombardo, Nicholas A. %A Wieman, Scott %A Airapetian, Vladimir %A Allen, Veronica %A Pidhorodetska, Daria %A Kohler, Erika %A Moses, Julianne %A Livengood, Timothy A. %A Simkus, Danielle N. %A Planavsky, Noah J. %A Dong, Chuanfei %A Yuen, David A. %A Berg, Arie van den %A Pavlov, Alexander A. %A Fortney, Jonathan J. %D 2019 %K chem quantum %T Impacts of Quantum Chemistry Calculations on Exoplanetary Science, Planetary Astronomy, and Astrophysics %U http://arxiv.org/abs/1904.07161 %X 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.

@misc{kao2019impacts, 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.}, added-at = {2019-04-16T08:01:01.000+0200}, author = {Kao, Der-you and Gacesa, Marko and Wentzcovitch, Renata M. and Domagal-Goldman, Shawn and Kopparapu, Ravi K. and Klippenstein, Stephen J. and Charnley, Steven B. and Henning, Wade G. and Renaud, Joe and Romani, Paul and Lee, Yuni and Nixon, Conor A. and Jackson, Koblar A. and Cordiner, Martin A. and Lombardo, Nicholas A. and Wieman, Scott and Airapetian, Vladimir and Allen, Veronica and Pidhorodetska, Daria and Kohler, Erika and Moses, Julianne and Livengood, Timothy A. and Simkus, Danielle N. and Planavsky, Noah J. and Dong, Chuanfei and Yuen, David A. and Berg, Arie van den and Pavlov, Alexander A. and Fortney, Jonathan J.}, biburl = {https://www.bibsonomy.org/bibtex/2fdc0f2f5a2171aa2534d4eee72536f4c/ericblackman}, description = {Impacts of Quantum Chemistry Calculations on Exoplanetary Science, Planetary Astronomy, and Astrophysics}, interhash = {7fe6a6ebb1e7ee5a94cce5ff1e779a6d}, intrahash = {fdc0f2f5a2171aa2534d4eee72536f4c}, keywords = {chem quantum}, note = {cite arxiv:1904.07161}, timestamp = {2019-04-16T08:01:01.000+0200}, title = {Impacts of Quantum Chemistry Calculations on Exoplanetary Science, Planetary Astronomy, and Astrophysics}, url = {http://arxiv.org/abs/1904.07161}, year = 2019 }