HARTREE--FOCK DIAMAGNETIC SUSCEPTIBILITIES.
HARTREE--FOCK DIAMAGNETIC SUSCEPTIBILITIES.
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HARTREE——福克抗磁敏感性。
DOI：
10.1103/physreva.2.1130
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发表时间：
1970
期刊：
影响因子：
--
通讯作者：
J. B. Mann
中科院分区：
文献类型：
--
作者：
L. B. Mendelsohn;F. Biggs;J. B. Mann
在非相对论和相对论Hartree-Fock近似下计算了Z=103以下所有自由原子的抗磁磁化率。对某些离子也进行了相对论计算。狄拉克自洽波函数的使用降低了计算的磁化率。当原子序数很大时，这种效应变得明显；例如，在铀中，比非相对论数值低12.3%。对于稀有气体，Hartree-Fock抗磁磁化率高于实验值。这归因于忽略了电子关联的影响。对于贵金属和二价金属，由于我们没有考虑传导电子的顺磁性，所以计算的原子核抗磁磁化率高于实验的金属值。
The diamagnetic susceptibilities of all free atoms up to Z= 103 are calculated within the nonrelativistic and relativistic numerical Hartree-Fock approximations. Relativistic calculations are also performed for certain ions. The use of Dirac self-consistent wave functions leads to lower calculated susceptibilities. This effect becomes appreciable at very large atomic numbers; eg, in uranium a decrease of 12.3% below the nonrelativistic value is found. For the case of the rare gases, the Hartree-Fock diamagnetic susceptibilities are found to lie above the experimental values. This is attributed to the omitted effects of electron correlation. For the noble and divalent metals, the calculated atomic-core diamagnetic susceptibilities lie above the experimental metallic values, since we have not included the paramagnetism of the conduction electrons.