论文标题
相对论分子积分的分析评估。 iii。分子辅助功能的计算和结果
Analytical evaluation of relativistic molecular integrals. III. Computation and results for molecular auxiliary functions
论文作者
论文摘要
这项工作描述了用于计算具有非智能主量子数的滑齿型轨道上的分子积分的完全分析方法。这些积分是通过我们先前论文[物理学的相对论分子辅助函数表达的。 Rev. E 91，023303（2015）]。详细介绍了分子辅助函数计算的程序。它既适用于相对论和非权威主义电子结构理论。它能够为所有轨道参数和量子数的范围产生高度准确的分子积分。
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.
