MICROSCOPIC MECHANISMS AND DYNAMICS SIMULATIONS OF O+(4S3/2) REACTING WITH METHANE

LiPeng Sun, George C Schatz

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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.
Original languageEnglish (US)
Title of host publicationPROTECTION OF MATERIALS AND STRUCTURES FROM THE SPACE ENVIRONMENT
PublisherSpinger, Dordrecht
Pages359-364
Number of pages6
ISBN (Electronic)978-1-4020-4319-2
ISBN (Print)978-1-4020-4281-2
StatePublished - 2006

Publication series

NameSpace Technology Proceedings

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  • Cite this

    Sun, L., & Schatz, G. C. (2006). MICROSCOPIC MECHANISMS AND DYNAMICS SIMULATIONS OF O+(4S3/2) REACTING WITH METHANE. In PROTECTION OF MATERIALS AND STRUCTURES FROM THE SPACE ENVIRONMENT (pp. 359-364). (Space Technology Proceedings). Spinger, Dordrecht.