{"title":"BeS 分子低洼电子态光谱和过渡特性的理论研究","authors":"Shan Sun, Yufeng Gao, Zunlue Zhu","doi":"10.1139/cjp-2023-0343","DOIUrl":null,"url":null,"abstract":"There are only limited theoretical results published on the transition properties of the X<sup>1</sup>Σ<sup>+</sup>, A<sup>1</sup>Π, B<sup>1</sup>Σ<sup>+</sup>, C<sup>1</sup>Δ, D<sup>1</sup>Σ<sup>-</sup>, E<sup>1</sup>Δ, a<sup>3</sup>Π, b<sup>3</sup>Σ<sup>+</sup>, and c<sup>3</sup>Δ states of BeS, and even some of the states have no theoretical and experimental reports on the relevant aspects of these transitions. As a consequence, we derived these transition properties in this study. The potential energy curves of X<sup>1</sup>Σ<sup>+</sup>, A<sup>1</sup>Π, B<sup>1</sup>Σ<sup>+</sup>, C<sup>1</sup>Δ, D<sup>1</sup>Σ<sup>-</sup>, E<sup>1</sup>Δ, a<sup>3</sup>Π, b<sup>3</sup>Σ<sup>+</sup>, c<sup>3</sup>Δ, d<sup>3</sup>Σ<sup>-</sup>, and e<sup>3</sup>Σ<sup>-</sup> states of the BeS molecule with their Ω states and the transition dipole moments between them were calculated by the complete active space self-consistent field (CASSCF) method, followed by the internally contracted multireference configuration interaction (icMRCI) method. For the accurate computation of the transition properties, scalar relativistic corrections and core-valence correlation were considered. The radiative lifetimes were approximately 10<sup>-6</sup> s for the A<sup>1</sup>Π and b<sup>3</sup>Σ<sup>+</sup> states, 10<sup>-7</sup> s for the E<sup>1</sup>Δ state, 10<sup>-7</sup> – 10<sup>-8</sup> s for the C<sup>1</sup>Δ and D<sup>1</sup>Σ<sup>-</sup> states, and 10<sup>-8</sup> s for the B<sup>1</sup>Σ<sup>+</sup>, c<sup>3</sup>Δ, and e<sup>3</sup>Σ<sup>-</sup> states. the transition properties of the seven Ω states generated by the X<sup>1</sup>Σ<sup>+</sup>, A<sup>1</sup>Π, B<sup>1</sup>Σ<sup>+</sup>, and a<sup>3</sup>Π electronic states including a number of electric dipole-forbidden transitions were researched. In particular, B<sup>1</sup>Σ<sup>+</sup><sub>0+</sub> – X<sup>1</sup>Σ<sup>+</sup><sub>0+</sub>, B<sup>1</sup>Σ<sup>+</sup><sub>0+</sub> – A<sup>1</sup>Π<sub>1</sub>, and A<sup>1</sup>Π<sub>1</sub> – X<sup>1</sup>Σ<sup>+</sup><sub>0+</sub> systems have strong transitions. In this paper, the radiative lifetimes of A<sup>1</sup>Π<sub>1</sub>, B<sup>1</sup>Σ<sup>+</sup><sub>0+</sub>, a<sup>3</sup>Π<sub>0-</sub>, a<sup>3</sup>Π<sub>0+</sub>, and a<sup>3</sup>Π<sub>1</sub> electronic states were also computed. For the A<sup>1</sup>Π<sub>1</sub>, B<sup>1</sup>Σ<sup>+</sup><sub>0+</sub>, and a<sup>3</sup>Π<sub>1</sub> states, the distribution of the radiation lifetime with the rotational angular momentum quantum number J at 0 ≤ υ ≤ 15 and J ≤ 70 was evaluated. It is expected that the outcome of the calculations in this paper can contribute some meaningful guidelines for conducting further theoretical and experimental investigations.","PeriodicalId":9413,"journal":{"name":"Canadian Journal of Physics","volume":null,"pages":null},"PeriodicalIF":1.1000,"publicationDate":"2024-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Theoretical study of low-lying electronic states spectra and transition properties of BeS molecule\",\"authors\":\"Shan Sun, Yufeng Gao, Zunlue Zhu\",\"doi\":\"10.1139/cjp-2023-0343\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"There are only limited theoretical results published on the transition properties of the X<sup>1</sup>Σ<sup>+</sup>, A<sup>1</sup>Π, B<sup>1</sup>Σ<sup>+</sup>, C<sup>1</sup>Δ, D<sup>1</sup>Σ<sup>-</sup>, E<sup>1</sup>Δ, a<sup>3</sup>Π, b<sup>3</sup>Σ<sup>+</sup>, and c<sup>3</sup>Δ states of BeS, and even some of the states have no theoretical and experimental reports on the relevant aspects of these transitions. As a consequence, we derived these transition properties in this study. The potential energy curves of X<sup>1</sup>Σ<sup>+</sup>, A<sup>1</sup>Π, B<sup>1</sup>Σ<sup>+</sup>, C<sup>1</sup>Δ, D<sup>1</sup>Σ<sup>-</sup>, E<sup>1</sup>Δ, a<sup>3</sup>Π, b<sup>3</sup>Σ<sup>+</sup>, c<sup>3</sup>Δ, d<sup>3</sup>Σ<sup>-</sup>, and e<sup>3</sup>Σ<sup>-</sup> states of the BeS molecule with their Ω states and the transition dipole moments between them were calculated by the complete active space self-consistent field (CASSCF) method, followed by the internally contracted multireference configuration interaction (icMRCI) method. For the accurate computation of the transition properties, scalar relativistic corrections and core-valence correlation were considered. The radiative lifetimes were approximately 10<sup>-6</sup> s for the A<sup>1</sup>Π and b<sup>3</sup>Σ<sup>+</sup> states, 10<sup>-7</sup> s for the E<sup>1</sup>Δ state, 10<sup>-7</sup> – 10<sup>-8</sup> s for the C<sup>1</sup>Δ and D<sup>1</sup>Σ<sup>-</sup> states, and 10<sup>-8</sup> s for the B<sup>1</sup>Σ<sup>+</sup>, c<sup>3</sup>Δ, and e<sup>3</sup>Σ<sup>-</sup> states. the transition properties of the seven Ω states generated by the X<sup>1</sup>Σ<sup>+</sup>, A<sup>1</sup>Π, B<sup>1</sup>Σ<sup>+</sup>, and a<sup>3</sup>Π electronic states including a number of electric dipole-forbidden transitions were researched. In particular, B<sup>1</sup>Σ<sup>+</sup><sub>0+</sub> – X<sup>1</sup>Σ<sup>+</sup><sub>0+</sub>, B<sup>1</sup>Σ<sup>+</sup><sub>0+</sub> – A<sup>1</sup>Π<sub>1</sub>, and A<sup>1</sup>Π<sub>1</sub> – X<sup>1</sup>Σ<sup>+</sup><sub>0+</sub> systems have strong transitions. In this paper, the radiative lifetimes of A<sup>1</sup>Π<sub>1</sub>, B<sup>1</sup>Σ<sup>+</sup><sub>0+</sub>, a<sup>3</sup>Π<sub>0-</sub>, a<sup>3</sup>Π<sub>0+</sub>, and a<sup>3</sup>Π<sub>1</sub> electronic states were also computed. For the A<sup>1</sup>Π<sub>1</sub>, B<sup>1</sup>Σ<sup>+</sup><sub>0+</sub>, and a<sup>3</sup>Π<sub>1</sub> states, the distribution of the radiation lifetime with the rotational angular momentum quantum number J at 0 ≤ υ ≤ 15 and J ≤ 70 was evaluated. It is expected that the outcome of the calculations in this paper can contribute some meaningful guidelines for conducting further theoretical and experimental investigations.\",\"PeriodicalId\":9413,\"journal\":{\"name\":\"Canadian Journal of Physics\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.1000,\"publicationDate\":\"2024-04-18\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Canadian Journal of Physics\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://doi.org/10.1139/cjp-2023-0343\",\"RegionNum\":4,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"PHYSICS, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Canadian Journal of Physics","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1139/cjp-2023-0343","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, MULTIDISCIPLINARY","Score":null,"Total":0}
Theoretical study of low-lying electronic states spectra and transition properties of BeS molecule
There are only limited theoretical results published on the transition properties of the X1Σ+, A1Π, B1Σ+, C1Δ, D1Σ-, E1Δ, a3Π, b3Σ+, and c3Δ states of BeS, and even some of the states have no theoretical and experimental reports on the relevant aspects of these transitions. As a consequence, we derived these transition properties in this study. The potential energy curves of X1Σ+, A1Π, B1Σ+, C1Δ, D1Σ-, E1Δ, a3Π, b3Σ+, c3Δ, d3Σ-, and e3Σ- states of the BeS molecule with their Ω states and the transition dipole moments between them were calculated by the complete active space self-consistent field (CASSCF) method, followed by the internally contracted multireference configuration interaction (icMRCI) method. For the accurate computation of the transition properties, scalar relativistic corrections and core-valence correlation were considered. The radiative lifetimes were approximately 10-6 s for the A1Π and b3Σ+ states, 10-7 s for the E1Δ state, 10-7 – 10-8 s for the C1Δ and D1Σ- states, and 10-8 s for the B1Σ+, c3Δ, and e3Σ- states. the transition properties of the seven Ω states generated by the X1Σ+, A1Π, B1Σ+, and a3Π electronic states including a number of electric dipole-forbidden transitions were researched. In particular, B1Σ+0+ – X1Σ+0+, B1Σ+0+ – A1Π1, and A1Π1 – X1Σ+0+ systems have strong transitions. In this paper, the radiative lifetimes of A1Π1, B1Σ+0+, a3Π0-, a3Π0+, and a3Π1 electronic states were also computed. For the A1Π1, B1Σ+0+, and a3Π1 states, the distribution of the radiation lifetime with the rotational angular momentum quantum number J at 0 ≤ υ ≤ 15 and J ≤ 70 was evaluated. It is expected that the outcome of the calculations in this paper can contribute some meaningful guidelines for conducting further theoretical and experimental investigations.
期刊介绍:
The Canadian Journal of Physics publishes research articles, rapid communications, and review articles that report significant advances in research in physics, including atomic and molecular physics; condensed matter; elementary particles and fields; nuclear physics; gases, fluid dynamics, and plasmas; electromagnetism and optics; mathematical physics; interdisciplinary, classical, and applied physics; relativity and cosmology; physics education research; statistical mechanics and thermodynamics; quantum physics and quantum computing; gravitation and string theory; biophysics; aeronomy and space physics; and astrophysics.