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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Utilizing relativistic effective core potentials for accurate calculations of molecular polarizabilities on transition metal compounds
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Utilizing relativistic effective core potentials for accurate calculations of molecular polarizabilities on transition metal compounds

机译：利用相对论有效核心电位精确计算过渡金属化合物的分子极化率

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摘要

The requirements necessary to extend an ECP basis set for the calculation of electric and linear optical properties to the transition metals are studied. Previously an augmentation of the SBK basis set for 39 elements with s and p electron only valences (H-Rn, excluding Ga, In, and T1) [J. Comput. Chem., 2005, 26, 1464-1471] was presented. In this work, electric dipole moments, polarizabilities, and anisotropies of selected metal hydrides, sulfides, and bromides, cisplatin, and the Fe, Ru, and Os metallocene derivatives along with many other systems are calculated and discussed. ECP calculations of molecules containing 3d and 4d metal centers among main group atoms have good agreement, often within 1-2% of the all-electron result at the time-dependent Hartree-Fock (TDHF)/Sadlej level of theory. Molecules with a 5d metal center have a large difference from and are more accurate than the all-electron results due to the inclusion of relativistic effects in the ECPs. The polarizability as calculated with and without ECPs of metallic clusters and surfaces is increasingly different as atomic number increases, again due to a lack of relativistic effects in the all-electron calculations. The augmented ECP calculations are consistent with relativistic all-electron results, while the Sadlej calculations are consistent with other nonrelativistic results. Both relativistic and basis set effects are less noticeable when the metal is in a formally positive state.
机译：研究了将ECP基集扩展到过渡金属的电气和线性光学特性计算所需的要求。以前，用39个元素的s和p纯电子价（H-Rn，不包括Ga，In和T1）对SBK基集进行了扩充[J.计算Chem。，2005，26，1464-1471]。在这项工作中，计算和讨论了选定的金属氢化物，硫化物和溴化物，顺铂以及Fe，Ru和Os茂金属衍生物以及许多其他系统的电偶极矩，极化率和各向异性。在时间相关的Hartree-Fock（TDHF）/ Sadlej理论水平上，主族原子中包含3d和4d金属中心的分子的ECP计算具有良好的一致性，通常在全电子结果的1-2％之内。具有5d金属中心的分子与全电子结果相差较大，并且比全电子结果更精确，这是因为ECP中包含了相对论效应。同样，由于在全电子计算中缺乏相对论效应，随着有原子序数的增加，使用或不使用金属簇和表面的ECP计算出的极化率也越来越不同。增强的ECP计算与相对论全电子结果一致，而Sadlej计算与其他非相对论结果一致。当金属处于形式正状态时，相对论效应和基组效应都不太明显。

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