{"title":"BiN、BiP、BiAs 和 BiSb 的低洼电子态理论研究","authors":"Wen Yan, Kai Wang, Wenli Zou","doi":"10.1016/j.jqsrt.2024.109064","DOIUrl":null,"url":null,"abstract":"<div><p>For the pnictogen atoms, the first two levels <span><math><mrow><msup><mrow></mrow><mrow><mn>4</mn></mrow></msup><msup><mrow><mi>S</mi></mrow><mrow><mo>∘</mo></mrow></msup></mrow></math></span> and <span><math><mrow><msup><mrow></mrow><mrow><mn>2</mn></mrow></msup><msup><mrow><mi>D</mi></mrow><mrow><mo>∘</mo></mrow></msup></mrow></math></span> may couple together through the spin–orbit coupling (SOC) effects with the aid of the third level <span><math><mrow><msup><mrow></mrow><mrow><mn>2</mn></mrow></msup><msup><mrow><mi>P</mi></mrow><mrow><mo>∘</mo></mrow></msup></mrow></math></span>, leading to a complicated computational procedure to take SOC into account. In this work, we theoretically study the low-lying valence states of BiPn (Pn = N, P, As, and Sb), where 102 <span><math><mi>Λ</mi></math></span>-S states from nine dissociation asymptotes split into 242 <span><math><mi>Ω</mi></math></span> states. In view of too many <span><math><mi>Λ</mi></math></span>-S and <span><math><mi>Ω</mi></math></span> states, some special treatments have been considered. In the <span><math><mi>Λ</mi></math></span>-S state calculation, which is the most computationally intensive part, we employ the recently developed multi-reference configuration interaction (MRCI) method in the efficient static-dynamic-static (SDS) framework. The more reliable two-component MRCI method has also been performed to compute some spectroscopic parameters for validation. The calculated spectroscopic constants of low-lying <span><math><mi>Ω</mi></math></span> states are generally in good agreement with the available experimental ones, but the experimental dissociation energies of BiP and BiSb seem seriously underestimated and need to be remeasured. Some new spectral transitions have also been predicted, which provide useful references for future experiments.</p></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":null,"pages":null},"PeriodicalIF":2.3000,"publicationDate":"2024-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Theoretical study of low-lying electronic states of BiN, BiP, BiAs, and BiSb\",\"authors\":\"Wen Yan, Kai Wang, Wenli Zou\",\"doi\":\"10.1016/j.jqsrt.2024.109064\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>For the pnictogen atoms, the first two levels <span><math><mrow><msup><mrow></mrow><mrow><mn>4</mn></mrow></msup><msup><mrow><mi>S</mi></mrow><mrow><mo>∘</mo></mrow></msup></mrow></math></span> and <span><math><mrow><msup><mrow></mrow><mrow><mn>2</mn></mrow></msup><msup><mrow><mi>D</mi></mrow><mrow><mo>∘</mo></mrow></msup></mrow></math></span> may couple together through the spin–orbit coupling (SOC) effects with the aid of the third level <span><math><mrow><msup><mrow></mrow><mrow><mn>2</mn></mrow></msup><msup><mrow><mi>P</mi></mrow><mrow><mo>∘</mo></mrow></msup></mrow></math></span>, leading to a complicated computational procedure to take SOC into account. In this work, we theoretically study the low-lying valence states of BiPn (Pn = N, P, As, and Sb), where 102 <span><math><mi>Λ</mi></math></span>-S states from nine dissociation asymptotes split into 242 <span><math><mi>Ω</mi></math></span> states. In view of too many <span><math><mi>Λ</mi></math></span>-S and <span><math><mi>Ω</mi></math></span> states, some special treatments have been considered. In the <span><math><mi>Λ</mi></math></span>-S state calculation, which is the most computationally intensive part, we employ the recently developed multi-reference configuration interaction (MRCI) method in the efficient static-dynamic-static (SDS) framework. The more reliable two-component MRCI method has also been performed to compute some spectroscopic parameters for validation. The calculated spectroscopic constants of low-lying <span><math><mi>Ω</mi></math></span> states are generally in good agreement with the available experimental ones, but the experimental dissociation energies of BiP and BiSb seem seriously underestimated and need to be remeasured. Some new spectral transitions have also been predicted, which provide useful references for future experiments.</p></div>\",\"PeriodicalId\":16935,\"journal\":{\"name\":\"Journal of Quantitative Spectroscopy & Radiative Transfer\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.3000,\"publicationDate\":\"2024-06-03\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Quantitative Spectroscopy & Radiative Transfer\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0022407324001717\",\"RegionNum\":3,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"OPTICS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Quantitative Spectroscopy & Radiative Transfer","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0022407324001717","RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"OPTICS","Score":null,"Total":0}
Theoretical study of low-lying electronic states of BiN, BiP, BiAs, and BiSb
For the pnictogen atoms, the first two levels and may couple together through the spin–orbit coupling (SOC) effects with the aid of the third level , leading to a complicated computational procedure to take SOC into account. In this work, we theoretically study the low-lying valence states of BiPn (Pn = N, P, As, and Sb), where 102 -S states from nine dissociation asymptotes split into 242 states. In view of too many -S and states, some special treatments have been considered. In the -S state calculation, which is the most computationally intensive part, we employ the recently developed multi-reference configuration interaction (MRCI) method in the efficient static-dynamic-static (SDS) framework. The more reliable two-component MRCI method has also been performed to compute some spectroscopic parameters for validation. The calculated spectroscopic constants of low-lying states are generally in good agreement with the available experimental ones, but the experimental dissociation energies of BiP and BiSb seem seriously underestimated and need to be remeasured. Some new spectral transitions have also been predicted, which provide useful references for future experiments.
期刊介绍:
Papers with the following subject areas are suitable for publication in the Journal of Quantitative Spectroscopy and Radiative Transfer:
- Theoretical and experimental aspects of the spectra of atoms, molecules, ions, and plasmas.
- Spectral lineshape studies including models and computational algorithms.
- Atmospheric spectroscopy.
- Theoretical and experimental aspects of light scattering.
- Application of light scattering in particle characterization and remote sensing.
- Application of light scattering in biological sciences and medicine.
- Radiative transfer in absorbing, emitting, and scattering media.
- Radiative transfer in stochastic media.