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.

@article{Pearce2020CRAHCNOAC,
  title={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.},
  author={Ben K. D. Pearce and Paul W. Ayers and Ralph Egon Pudritz},
  journal={The journal of physical chemistry. A},
  year={2020}
}
Hydrogen cyanide (HCN) and formaldehyde (H2CO) are key precursors to biomolecules such as nucleobases and amino acids in planetary atmospheres; However, many reactions which produce and destroy these species in atmospheres containing CO2 and H2O are still missing from the literature. We use a quantum chemistry approach to find these missing reactions and calculate their rate coefficients using canonical variational transition state theory and Rice-Ramsperger-Kassel-Marcus/master equation theory… 

Tables from this paper

Vertically Resolved Magma Ocean–Protoatmosphere Evolution: H2, H2O, CO2, CH4, CO, O2, and N2 as Primary Absorbers
TLDR
A coupled numerical framework is presented that links an evolutionary, vertically resolved model of the planetary silicate mantle with a radiative‐convective models of the atmosphere and investigates the early evolution of idealized Earth‐sized rocky planets with end‐member, clear‐sky atmospheres dominated by either H2, H2O, CO2, CH4, CO, O2, or N2.

References

SHOWING 1-10 OF 288 REFERENCES
A Consistent Reduced Network for HCN Chemistry in Early Earth and Titan Atmospheres: Quantum Calculations of Reaction Rate Coefficients.
TLDR
CVT using energies computed with density functional theory as a feasible and accurate method for calculating a large network of rate coefficients of small-molecule reactions is presented.
Comparison of Three Isoelectronic Multiple-Well Reaction Systems: OH + CH2O, OH + CH2CH2, and OH + CH2NH.
TLDR
The results show that to some extent OH radicals both add to the carbon center double bond in CH2NH and abstract methylene hydrogen atoms, as in the OH + CH2O and OH +CH2CH2 reactions, respectively, but the dominant pathway is abstraction of the hydrogen from N-H.
CH2 + CO2 → CH2O + CO, One-Step Oxygen Atom Abstraction or Addition/Fragmentation via α-Lactone?
Ab initio G2 calculated pathways are presented for the reaction CH2 + CO2 → CH2O + CO in which net transfer of a double bonded oxygen atom occurs from CO2 to the carbene. Of particular interest are
Photochemistry of methane and the formation of hydrocyanic acid (HCN) in the Earth's early atmosphere
The photochemistries of methane and HCN are discussed in the context of the primitive terrestrial atmosphere, using a detailed numerical model. In the absence of abundant O2, absorption of solar EUV
Chemical Kinetic Data Base for Combustion Chemistry. Part I. Methane and Related Compounds
This document contains evaluated data on the kinetics and thermodynamic properties of species that are of importance in methane pyrolysis and combustion. Specifically, the substances considered
Reaction of oxygen atoms with carbonyl compounds. Part 2.—Acetaldehyde
The reaction between excess atomic oxygen and formaldehyde in the gas phase has been studied in a flow system at 300 K using product analysis, e.p.r. and chemiluminescence. The initial step O +
Temperature dependence of O(1D) rate constants for reactions with O2, N2, CO2, O3, and H2O
Absolute rate constants and their temperature dependencies for the deactivation of O(1D) by five important atmospheric gases are reported. O(1D) atoms are produced by photolysis of ozone at 266 nm
Measurement of the rate coefficient for the reaction of O(1D) with H2O and re-evaluation of the atmospheric OH production rate
The rate coefficient for the reaction of O(1D) with H2O (Reaction 1), whose value is critical for calculating production rates of the OH radical in the atmosphere, was measured over a range of
...
1
2
3
4
5
...