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 language||English (US)|
|Title of host publication||PROTECTION OF MATERIALS AND STRUCTURES FROM THE SPACE ENVIRONMENT|
|Number of pages||6|
|State||Published - 2006|
|Name||Space Technology Proceedings|
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.