NDLI: Step Towards Modeling the Atmosphere of Titan: State-Selected Reactions of O$^{+}$ with Methane

Content Provider	Springer Nature Link
Author	Hrušák, J. Paidarová, I.
Copyright Year	2016
Abstract	Methane conversion and in particular the formation of the C-O bond is one of fundamental entries to organic chemistry and it appears to be essential for understanding parts of atmospheric chemistry of Titan, but, in broader terms it might be also relevant for Earth-like exoplanets. Theoretical study of the reactions of methane with atomic oxygen ion in its excited electronic states requires treating simultaneously at least 19 electronic states. Development of a computational strategy that would allow chemically reasonable and computationally feasible treatment of the CH$_{4}$ (X)/O$^{+}$ ($^{2}$D, $^{2}$P) system is by far not trivial and it requires careful examination of all the complex features of the corresponding 19 potential energy surfaces. Before entering the discussion of the rich (photo) chemistry, inspection of the long range behavior of the system with focus on electric dipole transition moments is required. Our calculations show nonzero probability for the reactants to decay before entering the multiple avoided crossings region of the [CH$_{4}$ + O → products]$^{+}$ reaction. For the CH$_{4}$/O$^{+}$ ($^{2}$P) system non-zero transition moment probabilities occur over the entire range of considered C-O distances (up to 15 Å), while for the CH$_{4}$/O$^{+}$ ($^{2}$D) system these probabilities are lower by one order of magnitude and were found only at C-O distances smaller than 6 Å.
Starting Page	419
Ending Page	424
Page Count	6
File Format	PDF
ISSN	01696149
Journal	Origins of Life and Evolution of Biospheres
Volume Number	46
Issue Number	4
e-ISSN	15730875
Language	English
Publisher	Springer Netherlands
Publisher Date	2016-04-11
Publisher Place	Dordrecht
Access Restriction	Subscribed
Subject Keyword	Methane oxidation Excited states Transition dipole moments Life Sciences Astrophysics and Astroparticles Earth Sciences Astronomy, Observations and Techniques Biochemistry
Content Type	Text
Resource Type	Article
Subject	Medicine Ecology, Evolution, Behavior and Systematics Space and Planetary Science

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