Dipayan Seal, Shrabani Sen, Pinaki Chaudhury, Subhasree Ghosh
{"title":"Model two states dynamics of photo-detachment [F-H-F]\n \n \n \n \n \n −\n \n \n \n $$ {}^{-} $$\n induced by an optimally designed polychromatic field","authors":"Dipayan Seal, Shrabani Sen, Pinaki Chaudhury, Subhasree Ghosh","doi":"10.1002/qua.27455","DOIUrl":null,"url":null,"abstract":"<p>Photo-detachment of electron from [F-H-F]<span></span><math>\n <semantics>\n <mrow>\n <msup>\n <mrow></mrow>\n <mrow>\n <mo>−</mo>\n </mrow>\n </msup>\n </mrow>\n <annotation>$$ {}^{-} $$</annotation>\n </semantics></math> to generate neutral [F-H-F] has been studied in this article. Neutral <span></span><math>\n <semantics>\n <mrow>\n <msub>\n <mrow>\n <mtext>HF</mtext>\n </mrow>\n <mrow>\n <mn>2</mn>\n </mrow>\n </msub>\n </mrow>\n <annotation>$$ {\\mathrm{HF}}_2 $$</annotation>\n </semantics></math> has a linear structure and this is the transition state (T.S.) of F + HF <span></span><math>\n <semantics>\n <mrow>\n <mo>→</mo>\n </mrow>\n <annotation>$$ \\to $$</annotation>\n </semantics></math> FH + F reaction. The Potential Energy Surface (P.E.S.) of neutral [F-H-F] and molecular anion [F-H-F]<span></span><math>\n <semantics>\n <mrow>\n <msup>\n <mrow></mrow>\n <mrow>\n <mo>−</mo>\n </mrow>\n </msup>\n </mrow>\n <annotation>$$ {}^{-} $$</annotation>\n </semantics></math> for the asymmetric stretching mode is generated and the dynamics under the influence of an external polychromatic field is followed. The P.E.S. of [F-H-F]<span></span><math>\n <semantics>\n <mrow>\n <msup>\n <mrow></mrow>\n <mrow>\n <mo>−</mo>\n </mrow>\n </msup>\n </mrow>\n <annotation>$$ {}^{-} $$</annotation>\n </semantics></math> looks like a “flat-bed” single well where as for [F-H-F] it has a symmetrical double well structure. In absence of any external field these two surfaces are well separated. But in presence of external field transition from molecular anion <span></span><math>\n <semantics>\n <mrow>\n <mo>(</mo>\n </mrow>\n <annotation>$$ \\Big( $$</annotation>\n </semantics></math>[F-H-F]<span></span><math>\n <semantics>\n <mrow>\n <msup>\n <mrow></mrow>\n <mrow>\n <mo>−</mo>\n </mrow>\n </msup>\n </mrow>\n <annotation>$$ {}^{-} $$</annotation>\n </semantics></math>\n <span></span><math>\n <semantics>\n <mrow>\n <mo>)</mo>\n </mrow>\n <annotation>$$ \\Big) $$</annotation>\n </semantics></math> to neutral molecule <span></span><math>\n <semantics>\n <mrow>\n <mo>(</mo>\n </mrow>\n <annotation>$$ \\Big( $$</annotation>\n </semantics></math>[F-H-F]<span></span><math>\n <semantics>\n <mrow>\n <mo>)</mo>\n </mrow>\n <annotation>$$ \\Big) $$</annotation>\n </semantics></math> takes place which causes the detachment of an electron. We have designed an optimal designed field using Simulated Annealing and studied the dynamics of electron detachment by such external fields. We have achieved detachment probability of <span></span><math>\n <semantics>\n <mrow>\n <mn>90</mn>\n <mo>%</mo>\n </mrow>\n <annotation>$$ 90\\% $$</annotation>\n </semantics></math> by applying the optically designed field.</p>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":null,"pages":null},"PeriodicalIF":2.3000,"publicationDate":"2024-07-22","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.27455","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
Photo-detachment of electron from [F-H-F] to generate neutral [F-H-F] has been studied in this article. Neutral has a linear structure and this is the transition state (T.S.) of F + HF FH + F reaction. The Potential Energy Surface (P.E.S.) of neutral [F-H-F] and molecular anion [F-H-F] for the asymmetric stretching mode is generated and the dynamics under the influence of an external polychromatic field is followed. The P.E.S. of [F-H-F] looks like a “flat-bed” single well where as for [F-H-F] it has a symmetrical double well structure. In absence of any external field these two surfaces are well separated. But in presence of external field transition from molecular anion [F-H-F]
to neutral molecule [F-H-F] takes place which causes the detachment of an electron. We have designed an optimal designed field using Simulated Annealing and studied the dynamics of electron detachment by such external fields. We have achieved detachment probability of by applying the optically designed field.
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.