Abstract

Electronic structures of the ground and the low-lying excited states of lithium atom confined by a hard prolate spheroidal cavity are investigated using variational Monte Carlo method. The effect of compression is studied in detail for a wide range of spherical box radius \(r_{c}\). Our calculations are based on using an accurate few-parameter ground-state trial wave function associated with a cutoff factor, which was put forward in calculating ground-state energy in free case. This wave function is modified to study low lying excited states of lithium atom. The crossover of the ground-state configuration to \(1\hbox {s}^{2}2\hbox {p}\) state is illustrated graphically. The obtained results exhibit good accuracy compared with the high-precision variational data presented previously.

Graphic abstract

中文翻译：

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变分蒙特卡罗方法分析受限锂原子的基态和激发态

摘要

利用变分蒙特卡罗方法研究了地基的电子结构以及由硬质扁球体腔所限制的锂原子的低激发态。对于宽范围的球形盒半径\（r_ {c} \），详细研究了压缩的影响。我们的计算是基于使用与截止因子相关的精确的少数参数基态试验波函数，该函数是在自由情况下计算基态能量时提出的。修改了该波函数以研究锂原子的低激发态。图形化地示出了基态配置到\（1 \ hbox {s} ^ {2} 2 \ hbox {p} \）状态的过渡。与先前提供的高精度变分数据相比，获得的结果显示出良好的精度。

图形摘要