Theoretical study of OH addition to alpha-pinene and beta-pinene
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Quantum chemical calculations have been employed to determine the structures and energetics of the radicals arising from the OH addition to -pinene and -pinene. The rate constants of OH addition to -pinene and -pinene are calculated using the canonical variational transition state theory (CVTST). At the B3LYP/6-31G(d,p) level of theory, the high-pressure limit rate constants at 300 K are 5.1 10-11 cm3 molecule-1 s-1 for -pinene and 6.1 10-11 cm3 molecule-1 s-1 for -pinene, consistent with experimental studies. These results provide the isomer-specific rate constants and branching ratios for OH addition to -pinene and -pinene. 2005 Elsevier B.V. All rights reserved.