Density functional calculations of molecular hyperfine interactions in the zero order regular approximation for relativistic effects
Density functional calculations of molecular hyperfine interactions in the zero order regular approximation for relativistic effects
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相对论效应零阶正则近似中分子超精细相互作用的密度泛函计算
DOI：
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发表时间：
1998
期刊：
影响因子：
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通讯作者：
P. Wormer
中科院分区：
文献类型：
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作者：
E. van Lenthe;A. van der Avoird;P. Wormer
在相对论正则近似（ZORA）下导出了顺磁分子中磁超精细相互作用的表达式。对于类氢原子，给出了计算g-张量和A-张量的ZORA和Dirac形式之间的精确一阶关系。对中性原子Cu，Ag和Au，一些小的测试分子NO2，HCO和TiF 3，以及由5或7个IB族金属原子组成的顺磁簇：Cu 7，Cu 2Ag 5，CuAg 6，Ag 5，Ag 7和Au 7进行密度泛函计算。计算结果表明，七聚体的ESR参数与实验结果符合得很好。
Expressions are derived within the relativistic regular approximation (ZORA) for the evaluation of the magnetic hyperfine interactions in paramagnetic molecules. For hydrogen-like atoms exact first order relations between the ZORA and Dirac formalism are given for the calculation of g- and A-tensors. Density functional calculations are performed on the neutral atoms Cu, Ag and Au, on some small test molecules NO2, HCO, and TiF3, and on some paramagnetic clusters consisting of 5 or 7 atoms of the group IB metals: Cu7, Cu2Ag5, CuAg6, Ag5, Ag7, and Au7. It is shown that the calculated ESR parameters of the heptamers are in good agreement with results of experiments, which originally were assigned to pentamers.