UNIVERSAL GAUSSIAN-BASIS SETS FOR AN OPTIMUM REPRESENTATION OF RYDBERG AND CONTINUUM WAVEFUNCTIONS
UNIVERSAL GAUSSIAN-BASIS SETS FOR AN OPTIMUM REPRESENTATION OF RYDBERG AND CONTINUUM WAVEFUNCTIONS
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DOI：
10.1088/0953-4075/22/14/007
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发表时间：
1989-07-28
影响因子：
1.6
通讯作者：
JUNGEN, M
中科院分区：
文献类型：
--
作者：
KAUFMANN, K;BAUMEISTER, W;JUNGEN, M
本文提出了一种普适高斯基组的概念，用于用纯L2方法计算里德堡态和连续态。它是基于生成优化序列的高斯指数最大化的重叠与一系列斯莱特型功能的特点是一个常数的指数和一个可变的主量子数。以这种方式，可以找到理想地适合于模仿Laguerre-Slater函数的高斯基函数的线性组合。因此，它是可能的，以获得最佳表示的里德伯轨道或完整的正交系统的拉盖尔函数发挥重要作用的L2扩展的连续函数。用氢原子测试基组。通过计算碱金属Li和Na原子的s、p和d里德堡系列的量子缺陷说明了该基础的有效性。在这些系统的电离continuat中确定的相移很好地拟合了低于电离极限的系列，这最终由Edlen图证明。
A universal Gaussian basis set concept for the calculation of Rydberg and continuum states by pure L 2 methods is presented. It is based on the generation of optimised sequences of Gaussian exponents by maximising the overlap with a series of Slater-type functions characterised by a constant exponent and a variable principal quantum number. In this way linear combinations of Gaussian basis functions can be found which are ideally suited to imitate Laguerre-Slater functions. It is thus possible to obtain optimum representations of Rydberg orbitals or of complete orthonormal systems of Laguerre functions playing an important role in the L 2 expansion of continuum functions. The basis sets are tested with the hydrogen atom. The effectiveness of the basis is illustrated by the calculation of quantum defects associated with the s, p and d Rydberg series of the alkali metal atoms Li and Na. The phaseshifts determined in the ionisation continuat of these systems nicely fit the series below the ionisation limit as is finally demonstrated by an Edlen plot.