Mariusz Pawlak, Santanu Mondal, Anjan Sadhukhan, Kalidas Sen, Jayanta K. Saha
{"title":"Critical Stability of a Model Two-Electron System With Tunable Interelectronic Repulsion","authors":"Mariusz Pawlak, Santanu Mondal, Anjan Sadhukhan, Kalidas Sen, Jayanta K. Saha","doi":"10.1002/qua.70042","DOIUrl":null,"url":null,"abstract":"<div>\n \n <p>The stability of a model two-electron system with tunable interelectronic repulsion has been explored with respect to a scaling parameter <span></span><math>\n <semantics>\n <mrow>\n <mi>κ</mi>\n </mrow>\n <annotation>$$ \\kappa $$</annotation>\n </semantics></math>. 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 <span></span><math>\n <semantics>\n <mrow>\n <msub>\n <mrow>\n <mi>κ</mi>\n </mrow>\n <mrow>\n <mi>c</mi>\n </mrow>\n </msub>\n </mrow>\n <annotation>$$ {\\kappa}_c $$</annotation>\n </semantics></math>, at which the bound state transforms into a shape resonance state, is reported. The position and width of the quasibound state for <span></span><math>\n <semantics>\n <mrow>\n <mi>κ</mi>\n <mo>></mo>\n <msub>\n <mrow>\n <mi>κ</mi>\n </mrow>\n <mrow>\n <mi>c</mi>\n </mrow>\n </msub>\n </mrow>\n <annotation>$$ \\kappa >{\\kappa}_c $$</annotation>\n </semantics></math> are calculated by adopting the complex scaling method. The onset of quantum phase transition in the vicinity of <span></span><math>\n <semantics>\n <mrow>\n <msub>\n <mrow>\n <mi>κ</mi>\n </mrow>\n <mrow>\n <mi>c</mi>\n </mrow>\n </msub>\n </mrow>\n <annotation>$$ {\\kappa}_c $$</annotation>\n </semantics></math> is discussed through the estimation of geometrical properties such as radial moments.</p>\n </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 9","pages":""},"PeriodicalIF":2.3000,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Quantum Chemistry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/qua.70042","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
The stability of a model two-electron system with tunable interelectronic repulsion has been explored with respect to a scaling parameter . 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 , at which the bound state transforms into a shape resonance state, is reported. The position and width of the quasibound state for are calculated by adopting the complex scaling method. The onset of quantum phase transition in the vicinity of is discussed through the estimation of geometrical properties such as radial moments.
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.