Benzenium_Ethene Complex: A Fundamental Problem for Standard Second-Order M_ller_Plesset Theory

Tobias Schwabe; Stefan Grimme

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Benzenium_Ethene Complex: A Fundamental Problem for Standard Second-Order M_ller_Plesset Theory

机译：Benzenium_Ethene配合物：标准二阶M_ller_Plesset理论的基本问题

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Recently, Kolboe and Svelle pointed out that second-order M_ller_Plesset perturbation theory (MP2) incorrectly predicts a barrierless reaction of the benzenium-ethene complex to the ethyl-1H-benzene cation in contrast to other considered quantum chemical methods [J. Phys. Chem. A 2008, 112, 6399]. In a subsequent Letter in this Journal, van Mourik related this behavior to the basis set superposition error [J. Phys. Chem. A 2008, 112, 11017]. Here we can show that this is not the case but that the failure is due to an intrinsic (overcorrelation) problem of MP2. Improved perturbation methods (SCS-MP2 and B2PLYP double-hybrid functionals) provide correct results.

机译：最近，Kolboe和Svelle指出，与其他考虑的量子化学方法相比，二阶M_ller_Plesset微扰理论（MP2）错误地预测了苯乙烯-乙烯配合物对乙基1H-苯阳离子的无障碍反应[J.物理化学A 2008，112，6399]。范·穆里克（Van Mourik）在该期刊的后续信函中，将此行为与基集叠加误差相关[J.物理化学A 2008，112，11017]。在这里，我们可以证明不是这种情况，而是失败是由于MP2的固有（过度相关）问题引起的。改进的摄动方法（SCS-MP2和B2PLYP双杂交功能）可提供正确的结果。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2009年第13期|共4页
作者
Tobias Schwabe; Stefan Grimme;
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Benzenium_Ethene Complex; Fundamental Problem; Standard Second-Order M_ller_Plesset Theory;

机译：Benzenium_Ethene配合物;基本问题;标准二阶M_ller_Plesset理论;

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机译：Benzenium_Ethene配合物：标准二阶M_ller_Plesset理论的基本问题
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Benzenium_Ethene Complex: A Fundamental Problem for Standard Second-Order M_ller_Plesset Theory

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