Extension of the Polarizable Charge Equilibration Model to Higher Oxidation States with Applications to Ge, As, Se, Br, Sn, Sb, Te, I, Pb, Bi, Po, and At Elements,The Journal of Physical Chemistry A

当前位置： X-MOL 学术 › J. Phys. Chem. A › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Extension of the Polarizable Charge Equilibration Model to Higher Oxidation States with Applications to Ge, As, Se, Br, Sn, Sb, Te, I, Pb, Bi, Po, and At Elements
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2017-11-28 00:00:00 , DOI: 10.1021/acs.jpca.7b06612
Julius J. Oppenheim ₁ , Saber Naserifar ₁ , William A. Goddard ₁

Affiliation

We recently developed the polarizable charge equilibration (PQEq) model to predict accurate electrostatic interactions for molecules and solids and optimized parameters for H, C, N, O, F, Si, P, S, and Cl elements to fit polarization energies computed by quantum mechanics (QM). Here, we validate and optimize the PQEq parameters for other p-block elements including Ge, As, Se, Br, Sn, Sb, Te, I, Pb, Bi, Po, and At using 28 molecular structures containing these elements. For these elements, we now include molecules with higher oxidation states: III and V for the As column, IV and VI for the Se column, and I, III, and V for the Br column. We find that PQEq predicts polarization energies in excellent agreement with QM.

中文翻译：

将极化电荷平衡模型扩展到较高的氧化态，并应用于Ge，As，Se，Br，Sn，Sb，Te，I，Pb，Bi，Po和At元素

我们最近开发了极化电荷平衡（PQEq）模型，以预测分子和固体的准确静电相互作用以及H，C，N，O，F，Si，P，S和Cl元素的优化参数，以适应量子计算得出的极化能量机械师（QM）。在这里，我们使用28个包含这些元素的分子结构来验证和优化其他p嵌段元素的PQEq参数，这些元素包括Ge，As，Se，Br，Sn，Sb，Te，I，Pb，Bi，Po和At。对于这些元素，我们现在包括具有较高氧化态的分子：As列为III和V，Se列为IV和VI，Br列为I，III和V。我们发现PQEq与QM预测极佳的极化能量。

更新日期：2017-11-28

点击分享查看原文

点击收藏

阅读更多本刊最新论文