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 | COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING, VOL 2 |
| Publisher | AMER INST PHYSICS |
| Volume | 1148 |
| ISBN (Electronic) | 0094-243X |
| ISBN (Print) | 0094-243X |
| Publication status | Published - 1 Jan 2009 |
Authors (Note for portal: view the doc link for the full list of authors)
- Authors
- Moc, J;Black, G;Simmie, JM;Curran, HJ