Unimolecular Decomposition of Formaldehyde: H_2CO → H_2 + CO. Part I: Ab Initio Reaction Path and Variational Transition State Rate Constants

Leila M. M. de A. Martins; Graciela Arbilla; Edilson C. da Silva

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Unimolecular Decomposition of Formaldehyde: H_2CO → H_2 + CO. Part I: Ab Initio Reaction Path and Variational Transition State Rate Constants

机译：甲醛的单分子分解：H_2CO→H_2 + CO。第一部分：从头算反应路径和变化过渡态速率常数

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Features of the ground-state potential energy surface of formaldehyde relevant to its dissociation to H_2 and CO were analyzed by means of ab initio calculations. The multiconfigurational self-consistent field (MCSCF) calculation gave a critical energy of 83.22 kcal/mol. Accurate structures are presented for H_2CO(X~1A_1) and the saddle point. The reaction path was determined and the coupling between reaction coordinate and normal modes was analyzed along it, with two different levels of calculation (Hartree-Fock and MCSCF). Using these data, the transition state was located and the rate constants were calculated for the temperature range 200-4500 K using the generalized transition state theory.

机译：通过从头算的方法分析了与基团离解成H_2和CO的甲醛基态势能表面的特征。多配置自洽场（MCSCF）计算得出的临界能量为83.22 kcal / mol。给出了H_2CO（X〜1A_1）和鞍点的准确结构。确定了反应路径，并通过两个不同的计算级别（Hartree-Fock和MCSCF）分析了反应坐标与法线模式之间的耦合。使用这些数据，可以找到过渡状态，并使用广义过渡状态理论针对200-4500 K的温度范围计算速率常数。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |1998年第52期|共8页
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Leila M. M. de A. Martins; Graciela Arbilla; Edilson C. da Silva;
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中图分类物理化学（理论化学）、化学物理学;
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1. Unimolecular Decomposition of Formaldehyde: H_2CO → H_2 + CO. Part I: Ab Initio Reaction Path and Variational Transition State Rate Constants [J] . Leila M. M. de A. Martins, Graciela Arbilla, Edilson C. da Silva The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1998,第52期

机译：甲醛的单分子分解：H_2CO→H_2 + CO。第一部分：从头算反应路径和变化过渡态速率常数
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8. A Priori Estimation of Rate Constants for Unimolecular Decomposition Reactions. [R] . adams,george f. 1979

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Unimolecular Decomposition of Formaldehyde: H_2CO → H_2 + CO. Part I: Ab Initio Reaction Path and Variational Transition State Rate Constants

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