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Hydrogen cyanide (HCN) and formaldehyde (H2CO) are key precursors tobiomolecules such as nucleobases and amino acids in planetary atmospheres;However, many reactions which produce and destroy these species in atmospherescontaining CO2 and H2O are still missing from the literature. We use a quantumchemistry approach to find these missing reactions and calculate their ratecoefficients using canonical variational transition state theory andRice-Ramsperger-Kassel-Marcus/master equation theory at theBHandHLYP/aug-cc-pVDZ level of theory. We calculate the rate coefficients for126 total reactions, and validate our calculations by comparing withexperimental data in the 39% of available cases. Our calculated ratecoefficients are most frequently within an factor of 2 of experimental values,and generally always within an order of magnitude of these values. We discover45 previously unknown reactions, and identify 6 from this list that are mostlikely to dominate H2CO and HCN production and destruction in planetaryatmospheres. We highlight $^1$O + CH3 $\rightarrow$ H2CO + H as a new keysource, and H2CO + $^1$O $\rightarrow$ HCO + OH as a new key sink, for H2CO inupper planetary atmospheres. In this effort, we develop an oxygen extension toour consistent reduced atmospheric hybrid chemical network (CRAHCN-O), buildingoff our previously developed network for HCN production in N2-, CH4-, andH2-dominated atmospheres (CRAHCN). This extension can be used to simulate bothHCN and H2CO production in atmospheres dominated by any of CO2, N2, H2O, CH4,and H2.

the journal of physical chemistry. a/the journal of physical chemistry. a.

CRAHCN-O: A Consistent Reduced Atmospheric Hybrid Chemical Network  Oxygen Extension for Hydrogen Cyanide and Formaldehyde Chemistry in CO2-,  N2-, H2O-, CH4-, and H2-Dominated Atmospheres