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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Computationally Efficient Methodology to Calculate C-H and C-X (X = F, Cl, and Br) Bond Dissociation Energies in Haloalkanes
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Computationally Efficient Methodology to Calculate C-H and C-X (X = F, Cl, and Br) Bond Dissociation Energies in Haloalkanes

机译：计算卤代烷中C-H和C-X（X = F，Cl和Br）键解离能的高效计算方法

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摘要

A computationally efficient method for calculating C-H and C-X (X = F, Cl, and Br) bond dissociation energies in haloalkanes has been developed by determining correction factors to MP2/cc-pVtz energies. Corrections for basis set effects were determined by the difference in bond dissociation energies calculated at the MP2/cc-pVtz and MP2/cc-pV5z levels, and correlation effects were corrected by calculating the difference in energies at the MP2/cc-pVtz and CCSD(T)/cc-pVtz levels. Subsequent corrections for the spin-orbit energy of the atomic fragment and zero-point energy were applied to give a final bond dissociation energy. The correction factors were determined using CH_4, CH_3F, CH_3Cl, and CH_3Br and are found to yield bond dissociation energies in excellent agreement with experimental results. This correction may also be broadly applied to multihalogen compounds, as shown in calculations of the C-H and C-X bond dissociation energies of CH_2X_2 and CHX_3 (X = F, Cl, and Br) compounds, which accurately reproduce experimental values.
机译：通过确定MP2 / cc-pVtz能量的校正因子，开发出了一种计算有效的方法，可用于计算卤代烷烃中C-H和C-X（X = F，Cl和Br）的键解离能。通过在MP2 / cc-pVtz和MP2 / cc-pV5z水平上计算出的键解离能的差异来确定对基集效应的校正，并通过在MP2 / cc-pVtz和CCSD上计算出的能量差来校正相关效应。 （T）/ cc-pVtz电平。随后对原子碎片的自旋轨道能量和零点能量进行校正，以得到最终的键离解能。校正因子是使用CH_4，CH_3F，CH_3Cl和CH_3Br确定的，发现它们产生的键离解能与实验结果非常吻合。如CH_2X_2和CHX_3（X = F，Cl和Br）化合物的C-H和C-X键解离能的计算所示，这种校正也可以广泛地应用于多卤素化合物，可以精确地再现实验值。

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