Abstract
Semiclassical transition state theory, in combination with high accuracy quantum chemistry, is used to compute thermal rate constants from first principles for the O((3)P) + H2 reaction and its isotopic counterparts. In the temperature regime of 298-3500 K (which spans 8 orders of magnitude for rate constants), our theoretical results are in excellent agreement (within 5-15%) with all available experimental data from 298 to 2500 K but are somewhat too low (from 15 to 35%) at higher temperatures. Several possible reasons that might cause the degradation at high temperatures are discussed. Vibrational state-selected rate constants and their correlations with normal thermal rate constant are derived and are given in the Supporting Information.
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