原子相对论波函数的平均自洽场计算

利用Dirac-Slater相对论自洽场理论研究了原子中电子的相对论波函数,说明了其主要特征:电子相对论波函数大小分量的变化趋势不完全"同步",即核外电子的分布没有严格的零几率点;通常电子相对论波函数的大小分量相差非常悬殊,但当束缚电子波函数的空间压缩较为严重、或自由电子的动能较大时,其相对论波函数的小分量的相对值就会增大,并在此基础上分析了束缚电子与自由电子波函数的主要异同点.

The calculation of atomic relativistic wave function on average self-consistent field

Based on Dirac-Slater relativistic average selfconsistent field,the electron relativistic wave functions have been studied systemically.The results indicate that: the variational trend of large-,small-component functions of relativistic radial functions are same incompletely,so there are no zero-probability point for electron distribution outside the nuclear; usually the magnitude of large-,small-component functions are very different,but when the collapse of wave function is serious,or the kinetic energy of free electron is higher,the small-component functions will be relatively large to the large-component.Finally the same and different characters of bounding and free electron are given.