Connection of DFT molecular orbital eigenvalues with the observable oxidation potentials/oxidation energies

Chen J.-H.; He L.-M.; Wang R.L.

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Connection of DFT molecular orbital eigenvalues with the observable oxidation potentials/oxidation energies

机译：DFT分子轨道特征值与可观察到的氧化势/氧化能的联系

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It is demonstrated that the negative highest occupied molecular orbital eigenvalues of a molecule S in the gas phase, -HOMO(S,g), and in solution, -HOMO(S,s), and the negative lowest unoccupied molecular orbital eigenvalue of its cation S~+ in solution, -LUMO(S~+,s), are good approximations to the oxidation energy, the energy for removing an electron out of a molecule in solution. This observation is based on the DFT calculations using the B3LYP exchange-correlation functional with a basis set of 6-311+G(d,p) and the polarizable continuum model (PCM) for computing solvation energies for a set of 22 middle-size molecules/radicals.

机译：结果表明，分子S在气相中-HOMO（S，g）和在溶液中-HOMO（S，s）的负最高占据分子轨道特征值，以及其负的最低未占据分子轨道特征值溶液中的阳离子S〜+ -LUMO（S〜+，s）很好地近似于氧化能，即从溶液中的分子中去除电子的能量。该观察结果基于DFT计算，该计算使用B3LYP交换相关函数和6-311 + G（d，p）的基础集以及可极化的连续体模型（PCM）来计算一组22种中等尺寸的溶剂化能分子/自由基。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2013年第24期|共8页
作者
Chen J.-H.; He L.-M.; Wang R.L.;
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Connection; molecular; orbital; eigenvalues;

机译：连接;分子;轨道;特征值;

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Connection of DFT molecular orbital eigenvalues with the observable oxidation potentials/oxidation energies

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