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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Three-Fragment Counterpoise Correction of Potential Energy Curves for Proton-Transfer Reactions
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Three-Fragment Counterpoise Correction of Potential Energy Curves for Proton-Transfer Reactions

机译：质子转移反应势能曲线的三段平衡法校正

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摘要

We present a thorough study of the effect of basis set choice and of the three-fragment counterpoise correction for the basis set superposition error on the shape of proton-exchange energy surfaces. This has been investigated by employing the correlated MP2 method and basis sets from cc-pVDZ to aug-cc-pVTZ quality. To understand the effect of the correction and the overall accuracy of the different atomic basis sets, and to discover the best-compromise basis set for large surface scans, we computed the shape difference function between corrected and uncorrected results for the HF_2~-, H_3O_2~-, H_5O_2~+, N_2H_5~-, and N_2H_7~+ systems. Our results show this function to strongly depend on the system, although larger corrections are consistently observed when the more basic fragments (NH_2~- and OH~-) are involved. Suggestions on which basis set could be used for potential energy surface scans are also given.
机译：我们对质子交换能表面形状上的基集叠加误差对基集选择和三片段平衡平衡校正的效果进行了深入研究。已通过采用相关的MP2方法和从cc-pVDZ到aug-cc-pVTZ质量的基本集对此进行了研究。为了了解校正的效果以及不同原子基础集的整体准确性，并发现大型表面扫描的最佳折衷基础集，我们针对HF_2〜-，H_3O_2计算了校正结果与未校正结果之间的形状差异函数〜-，H_5O_2〜+，N_2H_5〜-和N_2H_7〜+系统。我们的结果表明，该功能在很大程度上取决于系统，尽管在涉及更多碱性片段（NH_2〜-和OH〜-）时始终观察到较大的校正。还给出了可用于潜在能量表面扫描的基础集的建议。

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