The spectral features and detectability of small, cyclic silicon carbide clusters
Rovibrational spectral data for several tetra-atomic silicon carbide clusters (TASCCs) are computed in this work using a CCSD(T)-F12b/cc-pCVTZ-F12 quartic force field. Accurate theoretical spectroscopic data may facilitate the observation of TASCCs in the interstellar medium which may lead to a more...
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| Format: | Article |
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Frontiers Media S.A.
2022-12-01
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| Series: | Frontiers in Astronomy and Space Sciences |
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fspas.2022.1074879/full |
| _version_ | 1811179263771017216 |
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| author | Christopher M. Sehring C. Zachary Palmer Brent R. Westbrook Ryan C. Fortenberry |
| author_facet | Christopher M. Sehring C. Zachary Palmer Brent R. Westbrook Ryan C. Fortenberry |
| author_sort | Christopher M. Sehring |
| collection | DOAJ |
| description | Rovibrational spectral data for several tetra-atomic silicon carbide clusters (TASCCs) are computed in this work using a CCSD(T)-F12b/cc-pCVTZ-F12 quartic force field. Accurate theoretical spectroscopic data may facilitate the observation of TASCCs in the interstellar medium which may lead to a more complete understanding of how the smallest silicon carbide (SiC) solids are formed. Such processes are essential for understanding SiC dust grain formation. Due to SiC dust prevalence in the interstellar medium, this may also shed light on subsequent planetary formation. Rhomboidal Si2C2 is shown here to have a notably intense (247 km mol−1) anharmonic vibrational frequency at 988.1 cm−1 (10.1 μm) for ν2, falling into one of the spectral emission features typically associated with unknown infrared bands of various astronomical regions. Notable intensities are also present for several of the computed anharmonic vibrational frequencies including the cyclic forms of C4, SiC3, Si3C, and Si4. These features in the 6–10 μm range are natural targets for infrared observation with the James Webb Space Telescope (JWST)’s MIRI instrument. Additionally, t-Si2C2, d-Si3C, and r-SiC3 each possess dipole moments of greater than 2.0 D making them interesting targets for radioastronomical searches especially since d-SiC3 is already known in astrophysical media. |
| first_indexed | 2024-04-11T06:32:56Z |
| format | Article |
| id | doaj.art-ad2e8cf2f725485e98ae4b68ff56e4d3 |
| institution | Directory Open Access Journal |
| issn | 2296-987X |
| language | English |
| last_indexed | 2024-04-11T06:32:56Z |
| publishDate | 2022-12-01 |
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| series | Frontiers in Astronomy and Space Sciences |
| spelling | doaj.art-ad2e8cf2f725485e98ae4b68ff56e4d32022-12-22T04:39:59ZengFrontiers Media S.A.Frontiers in Astronomy and Space Sciences2296-987X2022-12-01910.3389/fspas.2022.10748791074879The spectral features and detectability of small, cyclic silicon carbide clustersChristopher M. Sehring0C. Zachary Palmer1Brent R. Westbrook2Ryan C. Fortenberry3Division of Mathematics and Sciences, Delta State University, Cleveland, MS, United StatesDepartment of Chemistry and Biochemistry, University of Mississippi, Oxford, MS, United StatesDepartment of Chemistry and Biochemistry, University of Mississippi, Oxford, MS, United StatesDepartment of Chemistry and Biochemistry, University of Mississippi, Oxford, MS, United StatesRovibrational spectral data for several tetra-atomic silicon carbide clusters (TASCCs) are computed in this work using a CCSD(T)-F12b/cc-pCVTZ-F12 quartic force field. Accurate theoretical spectroscopic data may facilitate the observation of TASCCs in the interstellar medium which may lead to a more complete understanding of how the smallest silicon carbide (SiC) solids are formed. Such processes are essential for understanding SiC dust grain formation. Due to SiC dust prevalence in the interstellar medium, this may also shed light on subsequent planetary formation. Rhomboidal Si2C2 is shown here to have a notably intense (247 km mol−1) anharmonic vibrational frequency at 988.1 cm−1 (10.1 μm) for ν2, falling into one of the spectral emission features typically associated with unknown infrared bands of various astronomical regions. Notable intensities are also present for several of the computed anharmonic vibrational frequencies including the cyclic forms of C4, SiC3, Si3C, and Si4. These features in the 6–10 μm range are natural targets for infrared observation with the James Webb Space Telescope (JWST)’s MIRI instrument. Additionally, t-Si2C2, d-Si3C, and r-SiC3 each possess dipole moments of greater than 2.0 D making them interesting targets for radioastronomical searches especially since d-SiC3 is already known in astrophysical media.https://www.frontiersin.org/articles/10.3389/fspas.2022.1074879/fullvibrational spectroscopyinfrared observationscoupled cluster theoryastrochemistrycarbon chemistrysilicon chemistry |
| spellingShingle | Christopher M. Sehring C. Zachary Palmer Brent R. Westbrook Ryan C. Fortenberry The spectral features and detectability of small, cyclic silicon carbide clusters Frontiers in Astronomy and Space Sciences vibrational spectroscopy infrared observations coupled cluster theory astrochemistry carbon chemistry silicon chemistry |
| title | The spectral features and detectability of small, cyclic silicon carbide clusters |
| title_full | The spectral features and detectability of small, cyclic silicon carbide clusters |
| title_fullStr | The spectral features and detectability of small, cyclic silicon carbide clusters |
| title_full_unstemmed | The spectral features and detectability of small, cyclic silicon carbide clusters |
| title_short | The spectral features and detectability of small, cyclic silicon carbide clusters |
| title_sort | spectral features and detectability of small cyclic silicon carbide clusters |
| topic | vibrational spectroscopy infrared observations coupled cluster theory astrochemistry carbon chemistry silicon chemistry |
| url | https://www.frontiersin.org/articles/10.3389/fspas.2022.1074879/full |
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