期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 115, 期 13, 页码 2811-2829出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp110024e
关键词
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资金
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC 0001198]
- Office of Basic Energy Sciences [DE-FG02-86ER13579]
- U.S. Department of Energy (DOE) [DE-FG02-86ER13579] Funding Source: U.S. Department of Energy (DOE)
The reactions of CH3OH with the HO2 and CH3 radicals are important in the : combustion of methanol and are prototypes for reactions of heavier alcohols in biofuels. The reaction energies and barrier heights for these reaction systems are computed with CCSD(T) H theory extrapolated to the complete basis set limit using correlation-consistent basis sets, both augmented and unaugmented, and further refilled by including a fully coupled treatment of the connected triple excitations, a second-order perturbative treatment of quadruple excitations (by CCSDT(2)(Q)), core valence corrections, and scalar relativistic effects. It is shown that the M08-HX and M08-SO hybrid meta-GGA density functionals can achieve sub-kcal mol(-1) agreement with the high-level ab initio results, identifying these functionals as important potential candidates for direct dynamics studies on the rates of these and homologous reaction systems.
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