Investigation of Cu2+ hydration and the Jahn-Teller effect in solution by QM/MM Monte Carlo simulations
Investigation of Cu2+ hydration and the Jahn-Teller effect in solution by QM/MM Monte Carlo simulations
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DOI：
10.1021/jp992015t
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发表时间：
1999-12-23
影响因子：
2.9
通讯作者：
Rode, BM
中科院分区：
文献类型：
--
作者：
Marini, GW;Liedl, KR;Rode, BM
采用从头计算量子力学/分子力学（QM/MM）Monte Carlo方法研究了Cu ~（2+）水化壳层的结构，其中离子及其第一个水化球在Born-Oppenheimer从头计算量子力学水平上处理，其余体系采用经典的对势和三体势.而传统的模拟的基础上MM潜力是无法预测更高的身体效果，如Jahn-Teller（JT）扭曲八面体结构的第一水化壳的Cu 2+，结合QM/MM方法正确地再现了这个实验证实的属性，并提供更准确的水化能值。
The Cu2+ hydration shell structure has been studied by a combined ab initio quantum mechanical/molecular mechanical (QM/MM) Monte Carlo simulation, in which the ion and its first hydration sphere are treated at the Born-Oppenheimer ab initio quantum mechanical level, while classical pair and three-body potentials are employed for the remaining system. Whereas traditional simulations based on MM potentials are not able to predict higher-body effects such as the Jahn-Teller (JT) distorted octahedral structure of the first hydration shell of Cu2+, the combined QM/MM approach reproduces correctly this experimentally confirmed property and delivers more accurate hydration energy values as well.