Exploring the rich energy landscape of sulfate-water clusters SO4(2-) (H2O)(n=3-7): an electronic structure approach.
Exploring the rich energy landscape of sulfate-water clusters SO4(2-) (H2O)(n=3-7): an electronic structure approach.
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探索硫酸盐-水簇SO4(2-) (H2O)(n=3-7)的丰富能量景观：一种电子结构方法。
DOI：
10.1021/jp206064n
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发表时间：
2011
期刊：
影响因子：
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通讯作者：
M. Head‐Gordon
中科院分区：
文献类型：
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作者：
D. Lambrecht;Gary N. I. Clark;T. Head‐Gordon;M. Head‐Gordon
本文对SO_4（2-）（H_2O）（n=3-7）团簇进行了新的研究。使用联合分子力学/第一性原理的方法，我们进行了详尽的搜索稳定的集群几何形状，显示硫酸盐水景观比以前预期的要丰富得多。我们通过比较在B3 LYP/6-311++G** 水平上计算的垂直分离能（VDE）来检查新结构与实验的兼容性，并在RI-MP2/aug-cc-pVTZ水平上确定异构体的能量排序。我们的结果与估计的CCSD（T）/aug-cc-VTZ质量的参考能量和CCSD（T）/aug-cc-pVDZ质量的VDE进行了仔细的基准测试。此外，我们计算的非谐振动校正的n = 6集群，这是显着的异构体能量排序。我们使用能量分解分析（EDA）的基础上的绝对本地化的片段（ALMO）的扩展，以获得化学洞察结合基序。
We present a reinvestigation of sulfate-water clusters SO4(2-) (H2O)(n=3-7), which involves several new aspects. Using a joint molecular mechanics/first principles approach, we perform exhaustive searches for stable cluster geometries, showing that the sulfate-water landscape is much richer than anticipated previously. We check the compatibility of the new structures with experiment by comparing vertical detachment energies (VDEs) calculated at the B3LYP/6-311++G** level of theory and determine the energetic ordering of the isomers at the RI-MP2/aug-cc-pVTZ level. Our results are bench-marked carefully against reference energies of estimated CCSD(T)/aug-cc-VTZ quality and VDEs of CCSD(T)/aug-cc-pVDZ quality. Furthermore, we calculate anharmonic vibrational corrections for up to the n = 6 clusters, which are shown to be significant for isomer energy ordering. We use energy decomposition analysis (EDA) based on the absolutely localized fragment (ALMO) expansion to gain chemical insight into the binding motifs.
影响因子：
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作者：
J. Ponder;D. Case
通讯作者：
J. Ponder;D. Case
DOI：
10.1021/jp910674d
发表时间：
2010-03-04
期刊：
The journal of physical chemistry. B
影响因子：
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作者：
Ponder JW;Wu C;Ren P;Pande VS;Chodera JD;Schnieders MJ;Haque I;Mobley DL;Lambrecht DS;DiStasio RA Jr;Head-Gordon M;Clark GN;Johnson ME;Head-Gordon T
通讯作者：
Head-Gordon T