{"title":"Cu和Ag原子与I、II和XII族元素相互作用的二体和三体色散系数","authors":"Harpreet Kaur , Jyoti , Neelam Shukla , Bindiya Arora","doi":"10.1016/j.chemphys.2025.112731","DOIUrl":null,"url":null,"abstract":"<div><div>The mounting interest in conducting thorough analyses and studies of long-range interactions stems from their wide-ranging applications in cold atomic physics, making it a compelling area for research. In this work, we have evaluated long range van der Waals dispersion (vdW) interactions of Cu and Ag atoms with atoms of group I (Li, Na, K, Rb, Cs, and Fr), II (Be, Mg, Ca, Sr, and Ba), XII (Zn, Cd, and Hg) as well as singly charged ions of group II (Be<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>, Mg<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>, Ca<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>, Sr<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>, and Ba<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>) and XII (Zn<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>, Cd<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>, and Hg<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>) by calculating <span><math><msub><mrow><mi>C</mi></mrow><mrow><mn>6</mn></mrow></msub></math></span>(two-body) and <span><math><msub><mrow><mi>C</mi></mrow><mrow><mn>9</mn></mrow></msub></math></span> (three-body) vdW dispersion coefficients. In order to obtain these <span><math><msub><mrow><mi>C</mi></mrow><mrow><mn>6</mn></mrow></msub></math></span> and <span><math><msub><mrow><mi>C</mi></mrow><mrow><mn>9</mn></mrow></msub></math></span> coefficients, we have evaluated the dynamic dipole polarizability of the considered atoms using appropriate relativistic methods and the sum-over-states approach. To ascertain the accuracy of our results, we have compared the evaluated static dipole polarizabilities of Cu and Ag atoms and their oscillator strengths for dominant transitions with available literature. The calculated values of <span><math><msub><mrow><mi>C</mi></mrow><mrow><mn>6</mn></mrow></msub></math></span> dispersion coefficients have also been compared with the previously reported results.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"596 ","pages":"Article 112731"},"PeriodicalIF":2.0000,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Two- and three-body dispersion coefficients for interaction of Cu and Ag atoms with Group I, II, and XII elements\",\"authors\":\"Harpreet Kaur , Jyoti , Neelam Shukla , Bindiya Arora\",\"doi\":\"10.1016/j.chemphys.2025.112731\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>The mounting interest in conducting thorough analyses and studies of long-range interactions stems from their wide-ranging applications in cold atomic physics, making it a compelling area for research. In this work, we have evaluated long range van der Waals dispersion (vdW) interactions of Cu and Ag atoms with atoms of group I (Li, Na, K, Rb, Cs, and Fr), II (Be, Mg, Ca, Sr, and Ba), XII (Zn, Cd, and Hg) as well as singly charged ions of group II (Be<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>, Mg<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>, Ca<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>, Sr<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>, and Ba<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>) and XII (Zn<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>, Cd<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>, and Hg<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>) by calculating <span><math><msub><mrow><mi>C</mi></mrow><mrow><mn>6</mn></mrow></msub></math></span>(two-body) and <span><math><msub><mrow><mi>C</mi></mrow><mrow><mn>9</mn></mrow></msub></math></span> (three-body) vdW dispersion coefficients. In order to obtain these <span><math><msub><mrow><mi>C</mi></mrow><mrow><mn>6</mn></mrow></msub></math></span> and <span><math><msub><mrow><mi>C</mi></mrow><mrow><mn>9</mn></mrow></msub></math></span> coefficients, we have evaluated the dynamic dipole polarizability of the considered atoms using appropriate relativistic methods and the sum-over-states approach. To ascertain the accuracy of our results, we have compared the evaluated static dipole polarizabilities of Cu and Ag atoms and their oscillator strengths for dominant transitions with available literature. The calculated values of <span><math><msub><mrow><mi>C</mi></mrow><mrow><mn>6</mn></mrow></msub></math></span> dispersion coefficients have also been compared with the previously reported results.</div></div>\",\"PeriodicalId\":272,\"journal\":{\"name\":\"Chemical Physics\",\"volume\":\"596 \",\"pages\":\"Article 112731\"},\"PeriodicalIF\":2.0000,\"publicationDate\":\"2025-04-17\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemical Physics\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0301010425001326\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0301010425001326","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Two- and three-body dispersion coefficients for interaction of Cu and Ag atoms with Group I, II, and XII elements
The mounting interest in conducting thorough analyses and studies of long-range interactions stems from their wide-ranging applications in cold atomic physics, making it a compelling area for research. In this work, we have evaluated long range van der Waals dispersion (vdW) interactions of Cu and Ag atoms with atoms of group I (Li, Na, K, Rb, Cs, and Fr), II (Be, Mg, Ca, Sr, and Ba), XII (Zn, Cd, and Hg) as well as singly charged ions of group II (Be, Mg, Ca, Sr, and Ba) and XII (Zn, Cd, and Hg) by calculating (two-body) and (three-body) vdW dispersion coefficients. In order to obtain these and coefficients, we have evaluated the dynamic dipole polarizability of the considered atoms using appropriate relativistic methods and the sum-over-states approach. To ascertain the accuracy of our results, we have compared the evaluated static dipole polarizabilities of Cu and Ag atoms and their oscillator strengths for dominant transitions with available literature. The calculated values of dispersion coefficients have also been compared with the previously reported results.
期刊介绍:
Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.