COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING, VOL 2

Henry Curran

COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING, VOL 2

Sustainable World

Research output: Chapter in Book or Conference Publication/Proceeding › Conference Publication › peer-review

Abstract

By using correlated ab initio (MP2, CCSD(T)) and multi-level (G3, CBS-QB3) methods we have studied unimolecular and bimolecular reactions of n-butanol in the gas phase. The specific processes investigated include H2O elimination and hydrogen abstraction by the hydroxy (HO) and hydroperoxy (HO2) radicals from this alcohol.

Original language	English (Ireland)
Title of host publication	The Unimolecular Decomposition and H Abstraction Reactions by HO and HO2 from n-Butanol
Volume	1148
Publication status	Published - 1 Sep 2009

Authors (Note for portal: view the doc link for the full list of authors)

Authors
Moc, J,Black, G,Simmie, JM,Curran, HJ,Simos, TE,Maroulis, G

Cite this

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title = "COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING, VOL 2",

abstract = "By using correlated ab initio (MP2, CCSD(T)) and multi-level (G3, CBS-QB3) methods we have studied unimolecular and bimolecular reactions of n-butanol in the gas phase. The specific processes investigated include H2O elimination and hydrogen abstraction by the hydroxy (HO) and hydroperoxy (HO2) radicals from this alcohol.",

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AB - By using correlated ab initio (MP2, CCSD(T)) and multi-level (G3, CBS-QB3) methods we have studied unimolecular and bimolecular reactions of n-butanol in the gas phase. The specific processes investigated include H2O elimination and hydrogen abstraction by the hydroxy (HO) and hydroperoxy (HO2) radicals from this alcohol.

M3 - Conference Publication

VL - 1148

BT - The Unimolecular Decomposition and H Abstraction Reactions by HO and HO2 from n-Butanol

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COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING, VOL 2

Abstract

Authors (Note for portal: view the doc link for the full list of authors)

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