{"title":"Ab initio study on the spectroscopic and radiative properties of lithium monocarbide","authors":"Mingxin Zhou, Shan Sun, Yufeng Gao, Zun-lue Zhu","doi":"10.1139/cjp-2022-0337","DOIUrl":null,"url":null,"abstract":"High-level electronic structure calculations were conducted for LiC molecule and compared to other theoretical results. The potential energy curves (PECs) for the 18 states originating from the first three dissociation channels of LiC molecule were calculated by the internally contracted multireference configuration interaction (icMRCI) method. The spectral constants, vibrational energy levels are reported. The transition properties for the a<sup>2</sup>Π, b<sup>2</sup>Δ, c<sup>2</sup>Σ<sup>-</sup>, d<sup>2</sup>Σ<sup>+</sup>, and 2<sup>2</sup>Π states are discussed. In addition, the spin-orbit coupling (SOC) effects were taken into account in the electronic transition d<sup>2</sup>Σ<sup>+</sup> - a<sup>2</sup>Π. The b<sup>2</sup>Δ and c<sup>2</sup>Σ<sup>-</sup> states had radiative lifetimes of approximately 0.03-16.83 and 0.86-8.06 ms, respectively. The d<sup>2</sup>Σ<sup>+</sup> and 2<sup>2</sup>Π states had radiative lifetimes of approximately 1.94 - 64.83 and 0.31 - 16.59 µs, respectively. Between these transitions, the emissions from the d<sup>2</sup>Σ<sup>+</sup> - a<sup>2</sup>Π, 2<sup>2</sup>Π - c<sup>2</sup>Σ<sup>-</sup>, 2<sup>2</sup>Π - b<sup>2</sup>Δ, and 2<sup>2</sup>Π - a<sup>2</sup>Π systems were strongest, while the emissions from the c<sup>2</sup>Σ<sup>-</sup> - a<sup>2</sup>Π, b<sup>2</sup>Δ - a<sup>2</sup>Π, and 2<sup>2</sup>Π - d<sup>2</sup>Σ<sup>+</sup> systems were weaker. The d<sup>2</sup>Σ<sup>+</sup><sub>1/2</sub> state had radiative lifetimes of approximately 3.75 - 29.81 µs. Among the spontaneous emissions of the transitions generated by the d<sup>2</sup>Σ<sup>+</sup><sub>1/2</sub> state, the emissions from the d<sup>2</sup>Σ<sup>+</sup><sub>1/2</sub> - a<sup>2</sup>Π<sub>1/2</sub> and d<sup>2</sup>Σ<sup>+</sup><sub>1/2</sub> - a<sup>2</sup>Π<sub>3/2</sub> systems were relatively strong and easily observed experimentally. The radiative lifetime variation law with the rotational quantum number for the d<sup>2</sup>Σ<sup>+</sup><sub>1/2</sub> state at rotational quantum number J ≤ 70 and vibrational quantum number ν ≤ 15 is also presented in this paper. In addition, almost all the strong emissions of the transitions were distributed in the infrared region. It is expected that the results of this study will serve as a helpful reference for future experimental and theoretical studies.","PeriodicalId":9413,"journal":{"name":"Canadian Journal of Physics","volume":null,"pages":null},"PeriodicalIF":1.1000,"publicationDate":"2023-06-02","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-2022-0337","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}
引用次数: 0
Abstract
High-level electronic structure calculations were conducted for LiC molecule and compared to other theoretical results. The potential energy curves (PECs) for the 18 states originating from the first three dissociation channels of LiC molecule were calculated by the internally contracted multireference configuration interaction (icMRCI) method. The spectral constants, vibrational energy levels are reported. The transition properties for the a2Π, b2Δ, c2Σ-, d2Σ+, and 22Π states are discussed. In addition, the spin-orbit coupling (SOC) effects were taken into account in the electronic transition d2Σ+ - a2Π. The b2Δ and c2Σ- states had radiative lifetimes of approximately 0.03-16.83 and 0.86-8.06 ms, respectively. The d2Σ+ and 22Π states had radiative lifetimes of approximately 1.94 - 64.83 and 0.31 - 16.59 µs, respectively. Between these transitions, the emissions from the d2Σ+ - a2Π, 22Π - c2Σ-, 22Π - b2Δ, and 22Π - a2Π systems were strongest, while the emissions from the c2Σ- - a2Π, b2Δ - a2Π, and 22Π - d2Σ+ systems were weaker. The d2Σ+1/2 state had radiative lifetimes of approximately 3.75 - 29.81 µs. Among the spontaneous emissions of the transitions generated by the d2Σ+1/2 state, the emissions from the d2Σ+1/2 - a2Π1/2 and d2Σ+1/2 - a2Π3/2 systems were relatively strong and easily observed experimentally. The radiative lifetime variation law with the rotational quantum number for the d2Σ+1/2 state at rotational quantum number J ≤ 70 and vibrational quantum number ν ≤ 15 is also presented in this paper. In addition, almost all the strong emissions of the transitions were distributed in the infrared region. It is expected that the results of this study will serve as a helpful reference for future experimental and theoretical studies.
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.