Relativistic electron densities in the four-component Dirac representation and in the two-component picture

被引:23
作者
Autschbach, J [1 ]
Schwarz, WHE [1 ]
机构
[1] Univ Siegen, D-57068 Siegen, Germany
关键词
relativistic quantum chemistry; electron density; hydrogen-like systems; expectation values; picture change;
D O I
10.1007/s002149900108
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
Analytic formulae of the relativistic radial functions of hydrogen-like atoms in the four-component standard Dirac picture and in two approximations. (Pauli and ZORA), to the two-component (so-called Schrodinger or Newton-Wigner) picture and graphs of the respective relativistic changes of densities are presented and discussed. The two different pictures of the Dirac density of charge position and of the Newton-Wigner density of mass position are remarkably different in strongly inhomogeneous fields and result in respective differences in position-dependent expectation values, [r(v)]. The fractional magnitudes of Delta(rel)[r(v)], of Delta(charge/mass) [r(v)], and of the gauge dependence of ZORA (which for small n states is comparable to the difference of the two kinds of position observables) are all of order Z(2)alpha(2).
引用
收藏
页码:82 / 88
页数:7
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