Benchmark values of chemical potential and chemical hardness for atoms and atomic ions (including unstable anions) from the energies of isoelectronic series

被引:60
作者
Cardenas, Carlos [1 ,2 ]
Heidar-Zadeh, Farnaz [3 ,4 ,5 ]
Ayers, Paul W. [3 ]
机构
[1] Univ Chile, Fac Ciencias, Dept Fis, Casilla 653, Santiago 7800024, Chile
[2] Ctr Desarrollo Nanociencia & Nanotecnol CEDENNA, Avda Ecuador 3493, Santiago 9170124, Chile
[3] McMaster Univ, Dept Chem & Chem Biol, Hamilton, ON L8S 4M1, Canada
[4] Univ Ghent, Dept Inorgan & Phys Chem, Krijgslaan 281 S3, B-9000 Ghent, Belgium
[5] Univ Ghent, Ctr Mol Modeling, Technol Pk 903, B-9052 Ghent, Belgium
基金
加拿大自然科学与工程研究理事会;
关键词
DENSITY-FUNCTIONAL THEORY; HARD/SOFT-ACID/BASE PRINCIPLE; FRONTIER-ELECTRON THEORY; MAXIMUM HARDNESS; SOFT ACIDS; ELECTRONEGATIVITY EQUALIZATION; HSAB PRINCIPLE; GROUND-STATE; VARIATIONAL-PRINCIPLES; PERTURBATION-THEORY;
D O I
10.1039/c6cp04533b
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We present benchmark values for the electronic chemical potential and chemical hardness from reference data for ionization potentials and electron affinities. In cases where the energies needed to compute these quantities are not available, we estimate the ionization potential of the metastable (di) anions by extrapolation along the isoelectronic series, taking care to ensure that the extrapolated data satisfy reasonable intuitive rules to the maximum possible extent. We also propose suitable values for the chemical potential and chemical hardness of zero-electron species. Because the values we report are faithful to the trends in accurate data on atomic energies, we believe that our proposed values for the chemical potential and chemical hardness are ideally suited to conceptual studies of chemical trends across the periodic table. The critical nuclear charge (Z critical) of the isoelectronic series with 2 < N < 96 has also been reported for the first time.
引用
收藏
页码:25721 / 25734
页数:14
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