Critical Stability of a Model Two-Electron System With Tunable Interelectronic Repulsion

IF 2 3区 化学 Q3 CHEMISTRY, PHYSICAL International Journal of Quantum Chemistry Pub Date : 2025-04-22 DOI:10.1002/qua.70042
Mariusz Pawlak, Santanu Mondal, Anjan Sadhukhan, Kalidas Sen, Jayanta K. Saha
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Abstract

The stability of a model two-electron system with tunable interelectronic repulsion has been explored with respect to a scaling parameter κ $$ \kappa $$ . The complex scaling method within an orbital-based configuration expansion and the Ritz variational method with an explicitly correlated Hylleraas-type basis set are considered for this purpose. An estimation of critical scaling parameter κ c $$ {\kappa}_c $$ , at which the bound state transforms into a shape resonance state, is reported. The position and width of the quasibound state for κ > κ c $$ \kappa >{\kappa}_c $$ are calculated by adopting the complex scaling method. The onset of quantum phase transition in the vicinity of κ c $$ {\kappa}_c $$ is discussed through the estimation of geometrical properties such as radial moments.

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具有可调谐电子间排斥的模型双电子系统的临界稳定性
具有可调谐电子间排斥的模型双电子系统的稳定性已经探索了一个尺度参数κ $$ \kappa $$。为此,考虑了基于轨道的构型展开内的复标度方法和具有显式相关hyleraas型基集的Ritz变分方法。本文报道了临界尺度参数κ c $$ {\kappa}_c $$的估计,在此点束缚态转变为形状共振态。κ &gt;准束缚态的位置和宽度κ c $$ \kappa >{\kappa}_c $$采用复标度法计算。通过对径向矩等几何性质的估计,讨论了κ c $$ {\kappa}_c $$附近的量子相变的开始。
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来源期刊
International Journal of Quantum Chemistry
International Journal of Quantum Chemistry 化学-数学跨学科应用
CiteScore
4.70
自引率
4.50%
发文量
185
审稿时长
2 months
期刊介绍: Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.
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