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

LiPeng Sun; George C Schatz

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

Chemistry

Research output: Chapter in Book/Report/Conference proceeding › Conference 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 language	English (US)
Title of host publication	PROTECTION OF MATERIALS AND STRUCTURES FROM THE SPACE ENVIRONMENT
Publisher	Spinger, Dordrecht
Pages	359-364
Number of pages	6
ISBN (Electronic)	978-1-4020-4319-2
ISBN (Print)	978-1-4020-4281-2
State	Published - 2006

Publication series

Name	Space Technology Proceedings

Cite this

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

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.",

author = "LiPeng Sun and Schatz, {George C}",

year = "2006",

language = "English (US)",

isbn = "978-1-4020-4281-2",

series = "Space Technology Proceedings",

publisher = "Spinger, Dordrecht",

pages = "359--364",

booktitle = "PROTECTION OF MATERIALS AND STRUCTURES FROM THE SPACE ENVIRONMENT",

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T1 - MICROSCOPIC MECHANISMS AND DYNAMICS SIMULATIONS OF O+(4S3/2) REACTING WITH METHANE

AU - Sun, LiPeng

AU - Schatz, George C

PY - 2006

Y1 - 2006

N2 - 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.

AB - 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.

M3 - Conference contribution

SN - 978-1-4020-4281-2

T3 - Space Technology Proceedings

SP - 359

EP - 364

BT - PROTECTION OF MATERIALS AND STRUCTURES FROM THE SPACE ENVIRONMENT

PB - Spinger, Dordrecht

ER -

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

Abstract

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