镍二聚体和氢化镍的对称性破缺无限制混合密度泛函计算
Broken-Symmetry Unrestricted Hybrid Density Functional Calculations on Nickel Dimer and Nickel Hydride
摘要：
在目前的工作中，我们调查的充分性破缺对称非限制性密度泛函理论（DFT）的镍二聚体和氢化镍的势能曲线的建设，作为一个模型，更大的裸和氢化镍簇计算。我们使用三个混合泛函：流行的B3 LYP，贝克的最新优化的功能Becke 98，和简单的FSLYP功能（50% Hartree-Fock和50%Slater交换和LYP梯度校正相关功能）与两个基组：全电子（AE）Wachters+f基组和斯图加特RSC有效核心势（ECP）和基组。我们发现，总体而言，最好的协议与实验，相当于高水平CASPT 2，获得与B3 LYP/AE，紧随其后的Becke 98/AE和Becke 98/ECP。FSLYP/AE和B3 LYP/ECP与实验的符合性稍差，FSLYP/ECP是我们研究的方法中唯一一个给出了令人难以置信的大误差的方法，低估了镍二聚体的离解能28%，与实验和其他理论预测的偏差最大。
英文摘要：
In the present work we investigate the adequacy of broken-symmetry unrestricted density functional theory (DFT) for constructing the potential energy curve of nickel dimer and nickel hydride, as a model for larger bare and hydrogenated nickel cluster calculations. We use three hybrid functionals: the popular B3LYP, Becke's newest optimized functional Becke98, and the simple FSLYP functional (50% Hartree-Fock and 50% Slater exchange and LYP gradient-corrected correlation functional) with two basis sets: all-electron (AE) Wachters+f basis set and Stuttgart RSC effective core potential (ECP) and basis set. We find that, overall, the best agreement with experiment, comparable to that of the high-level CASPT2, is obtained with B3LYP/AE, closely followed by Becke98/AE and Becke98/ECP. FSLYP/AE and B3LYP/ECP give slightly worse agreement with experiment, and FSLYP/ECP is the only method among the ones we studied that gives an unaceptably large error, underestimating the dissociation energy of nickel dimer by 28%, and being in the largest disagreement with the experiment and the other theoretical predictions.
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