Logo of Science Foundation Ireland  Logo of the Higher Education Authority, Ireland7 CapacitiesGPGPU Research Projects
Ireland's High-Performance Computing Centre | ICHEC
Home | News | Infrastructure | Outreach | Services | Research | Support | Education & Training | Consultancy | About Us | Login

Publication

Title:The Unimolecular Decomposition and H Abstraction Reactions by HO and HO2 from n-Butanol, Computational Methods in Science and Engineering, Advances in Computational Science
Authors:Jerzy Moc, Gráinne Black, John M. Simmie and Henry J. Curran, 2009
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.
ICHEC Project:BurnQuest: Towards a World Class Combustion Chemistry Centre
Publication:vol. 2, ed. T.E. Simos & G. Maroulis, American Inst. of Physics, pp. 161–164
URL: http://link.aip.org/link/?APCPCS/1148/161/1
Status: Published

return to publications list