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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >The Reaction of CH_2 (X~3B_1) with O_2 (X~3Σ_g~-): A Theoretical CASSCF/CASPT2 Investigation
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The Reaction of CH_2 (X~3B_1) with O_2 (X~3Σ_g~-): A Theoretical CASSCF/CASPT2 Investigation

机译：CH_2（X〜3B_1）与O_2（X〜3Σ_g〜-）的反应：CASSCF / CASPT2理论研究

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摘要

The reaction between CH_2 (X~3B_1) + O_2 in the gas phase was investigated by carrying out CASSCF and CASPT2 calculations with the 6-31G(d,p) and 6-311 + G(3df,2p) basis sets. The reaction proceeds by the addition of O_2 to methylene and may follow a singlet and a triplet potential energy surface. In both cases, its fate is the carbonyl oxide (H_2COO). The reaction in its singlet multiplicity is computed to be exothermic by 50.9 kcal/mol with an activation enthalpy of 1.9 kcal/mol at 298 K. The reaction in its triplet multiplicity is computed to be exothermic by 26.9 kcal/mol with an activation enthalpy of 5.4 kcal/mol at 298 K. According to classical transition state theory, the branching ratio for the reaction in its triplet state multiplicity changes from negligible at 298 K to about 26% at 1800 K, and this ratio equals the formation of atomic oxygen (O, ~3P). The following unimolecular decomposition of carbonyl oxides in its singlet and triplet multiplicity was also considered.
机译：通过使用6-31G（d，p）和6-311 + G（3df，2p）基集进行CASSCF和CASPT2计算，研究了气相中CH_2（X〜3B_1）+ O_2之间的反应。通过向亚甲基中加入O_2来进行反应，并可以遵循单重态和三重态势能表面。在这两种情况下，其命运都是碳氧化物（H_2COO）。计算其单重态反应的放热为50.9 kcal / mol，在298 K时的活化焓为1.9 kcal / mol。计算为三重态反应的反应为放热为26.9 kcal / mol的放热。在298 K时为5.4 kcal / mol。根据经典的过渡态理论，三重态多重性反应的支化比从298 K时可忽略不计到1800 K时约26％，并且该比率等于原子氧的形成（ O，〜3P）。还考虑了以下碳原子单峰和三峰多重性的单分子分解。

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