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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Structure, Bonding, and Relative Stability of the Ground and Low-Lying Electronic States of CuO2. The Role of Exact Exchange
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Structure, Bonding, and Relative Stability of the Ground and Low-Lying Electronic States of CuO2. The Role of Exact Exchange

机译：CuO2的基态和低电子态的结构，键合和相对稳定性。精确交流的作用

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摘要

The C_(2v) and C_s ground and low-lying states of doublet CuO2 are examined for a series of different density functionals (pure, hybrid, and meta-hybrid) and CCSD(T) methods. The effect of changing the B3LYP functional a0 parameter is also explored. CCSD(T) results at the complete basis set limit show that the relative stability of the different electronic states is ~2A2(C_(2v)) < ~2A"(C_s) < ~2B2(C_(2v)) < ~2A'(C_s) ~2A1(C_(2v)) < ~2B1(C_(2v)). Unlike CCSD(T), all DFT methods analyzed in this work erroneously predict the end-on ~2A" state as the ground state for CuO2 irrespective of the type of functional and percentage of Hartree—Fock (exact) exchange included in the B3LYP-like functional. Among the different functionals tested, B3LYP gives the best geometries and relative energies for the different electronic states when compared to CCSD(T) results. As for the effect of the a0 parameter, it is found that the B3LYP-like functional yielding better geometries contains 20% of exact exchange, although somewhat unexpectedly, the B3LYP-like functional with a larger contribution of exact exchange (90%) is the one that gives the smaller standard deviation for relative energies.
机译：研究了双重态CuO2的C_（2v）和C_s基态和低洼状态，以求出一系列不同密度函数（纯，杂化和间杂）和CCSD（T）方法。还探讨了更改B3LYP功能a0参数的效果。 CCSD（T）的结果在完整的基础集极限处显示，不同电子状态的相对稳定性为〜2A2（C_（2v））<〜2A“（C_s）<〜2B2（C_（2v））<〜2A' （C_s）〜〜2A1（C_（2v））<〜2B1（C_（2v））。与CCSD（T）不同，在本工作中分析的所有DFT方法都错误地将“〜2A”端态预测为基态无论功能类型如何，以及B3LYP样功能中所含Hartree-Fock（精确）交换的百分比如何，CuO2的含量均不相同。在测试的不同功能中，与CCSD（T）结果相比，B3LYP可为不同的电子状态提供最佳的几何形状和相对能量。至于a0参数的影响，发现产生更好几何形状的B3LYP类功能包含20％的精确交换，尽管有些出乎意料的是，B3LYP类功能具有较大的精确交换贡献（90％）是相对能量的标准偏差较小的一种。

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