Basis Set Superposition Error Effects Cause the Apparent Nonexistence of the Ethene/Benzenium Ion Complex on the MP2 Potential Energy Surface

Tanja van Mourik

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Basis Set Superposition Error Effects Cause the Apparent Nonexistence of the Ethene/Benzenium Ion Complex on the MP2 Potential Energy Surface

机译：基集叠加误差效应导致MP2势能面上的乙烯/苯离子络合物明显不存在

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In a recent Letter(J.Phys.Chem.A 2008,112,6399)Kolboe and Svelle reported that the ethene/benzenium ion complex found by B3LYP transforms into an ethylbenzenium ion when MP2 with a large basis set is used.We find that the failure of MP2 to locate the ethene/benzenium ion complex is due to large basis set superposition errors.

机译：在最近的Letter（J.Phys.Chem.A 2008,112,6399）中，Kolboe和Svelle报道了当使用具有较大基础集的MP2时，B3LYP发现的乙烯/苯离子络合物转变为乙基苯离子。 MP2无法定位乙烯/苯离子络合物的原因是基数重合误差较大。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2008年第44期|共4页
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Tanja van Mourik;
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1. Basis Set Superposition Error Effects Cause the Apparent Nonexistence of the Ethene/Benzenium Ion Complex on the MP2 Potential Energy Surface [J] . Tanja van Mourik The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2008,第44期

机译：基集叠加误差效应导致MP2势能面上的乙烯/苯离子络合物明显不存在
2. Basis set superposition error-counterpoise corrected potential energy surfaces. Application to hydrogen peroxide…X (X = F~-, Cl~-, Br~-, Li~+, Na~+) complexes [J] . Martha C. Daza, J. A. Dobado, Jose Molina Molina, The Journal of Chemical Physics . 1999,第24期

机译：基础设置了叠加误差反校正的势能面。应用于过氧化氢…X（X = F〜-，Cl〜-，Br〜-，Li〜+，Na〜+）配合物
3. C-H center dot center dot center dot O H-bonded complexes: How does basis set superposition error change their potential-energy surfaces? [J] . Salvador P., Duran M., Dannenberg JJ., The Journal of Chemical Physics . 2000,第14期

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Basis Set Superposition Error Effects Cause the Apparent Nonexistence of the Ethene/Benzenium Ion Complex on the MP2 Potential Energy Surface

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