Abstract The reaction O+(4S3/2)+ methane is studied as a benchmark for developing the theory of polymer erosion by O+ under LEO conditions. Ab initio electronic structure calculations showthat the interaction of O+ withCH4 can lead to a large number of reaction products such as charge transfer, hydride abstraction, H elimination, etc. Based on the information obtained from these quantum chemistry calculations, a direct dynamics classical trajectory simulationwas carried out at 5eV relative translation energy and the chemical reaction channels predicted by the ab initio calculations are confirmed.
MICROSCOPIC MECHANISMS AND DYNAMICS SIMULATIONS OF O+(4S3/2) REACTING WITH METHANE
2006-01-01
6 pages
Article/Chapter (Book)
Electronic Resource
English
Microscopic Mechanisms and Dynamics Simulations of O^+(^4S~3~/~2) Reacting with Methane
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