相对论分子积分的解析计算。III。分子辅助函数的计算和结果
Analytical evaluation of relativistic molecular integrals. III. Computation and results for molecular auxiliary functions
摘要：
本文给出了计算非整数主量子数的Slater型轨道上分子积分的全解析方法。这些积分是通过我们以前的论文中导出的相对论分子辅助函数表示的[Phys. Rev. E 91，023303（2015）]。详细介绍了分子辅助函数的计算过程。它适用于相对论和非相对论电子结构理论。它能够产生高度精确的分子积分的轨道参数和量子数的所有范围。
英文摘要：
This work describes the fully analytical method for calculation of the molecular integrals over Slater-type orbitals with non-integer principal quantum numbers. These integrals are expressed through relativistic molecular auxiliary functions derived in our previous paper [Phys. Rev. E 91, 023303 (2015)]. The procedure for computation of the molecular auxiliary functions is detailed. It applies both in relativistic and non-relativistic electronic structure theory. It is capable of yielding highly accurate molecular integrals for all ranges of orbital parameters and quantum numbers.
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