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Accurate rotational constants for linear interstellar carbon chains: achieving experimental accuracy

Abstract

Linear carbon chain molecular species remain the dominant theme in interstellar chemistry. Their continuous astronomical observation depends on the availability of accurate spectroscopic parameters. Accurate rotational constants are reported for hundreds of molecular species of astrophysical, spectroscopy and chemical interests from the different linear carbon chains; \(\mathrm{C}_{{n}}\mathrm{H}\), \(\mathrm{C}_{{n}}\mathrm{H}^{-}\), \(\mathrm{C}_{{n}}\mathrm{N}\), \(\mathrm{C}_{{n}}\mathrm{N}^{-}\), \(\mathrm{C}_{{n}}\mathrm{O}\), \(\mathrm{C}_{{n}}\mathrm{S}\), \(\mathrm{HC}_{{n}}\mathrm{S}\), \(\mathrm{C}_{{n}}\mathrm{Si}\), \(\mathrm{CH}_{3}(\mathrm{CC})_{{n}}\mathrm{H}\), \(\mathrm{HC}_{{n}}\mathrm{N}\), \(\mathrm{DC}_{2{n}+1}\mathrm{N}\), \(\mathrm{HC}_{2{n}}\mathrm{NC}\), and \(\mathrm{CH}_{3}(\mathrm{C}\equiv\mathrm{C})_{{n}}\mathrm{CN}\) using three to four moments of inertia calculated from the experimental rotational constants coupled with those obtained from the optimized geometries at the Hartree Fock level. The calculated rotational constants are obtained from the corrected moments of inertia at the Hartfree Fock geometries. The calculated rotational constants show accuracy of few kHz below irrespective of the chain length and terminating groups. The obtained accuracy of few kHz places these rotational constants as excellent tools for both astronomical and laboratory detection of these molecular species of astrophysical interest. From the numerous unidentified lines from different astronomical surveys, transitions corresponding to known and new linear carbon chains could be found using these rotational constants. The astrophysical, spectroscopic and chemical implications of these results are discussed.

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Acknowledgements

Authors acknowledge Dr. Sai G. Ramesh for the computational facility at the Inorganic and Physical Chemistry Department and EEE acknowledges a research fellowship from the Indian Institute of Science, Bangalore.

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Appendix A: Tables

Appendix A: Tables

Table A1 Experimental rotational constants and moments of inertia for HC2n NC linear carbon chains
Table A2 Calculated parameters for HC2n NC linear carbon chains
Table A3 Equilibrium rotational constants for HC2n NC linear carbon chains obtained from \(\mathrm{HF}/6\mbox{-}311{+}{+}\mathrm{G}^{**}\)
Table A4 Experimental rotational constants and moments of inertia for CH3(C≡C) n CN linear carbon chains
Table A5 Calculated parameters for CH3(C≡C) n CN linear carbon chains
Table A6 Equilibrium rotational constants for CH3(C≡C) n CN linear carbon chains obtained from \(\mathrm{HF}/6\mbox{-}311{+}{+}\mathrm{G}^{**}\)
Table A7 Experimental rotational constants and moments of inertia for \(\mathrm{C}_{n}\mathrm{O}\) linear carbon chains
Table A8 Calculated parameters for \(\mathrm{C}_{n}\mathrm{O}\) linear carbon chains
Table A9 Equilibrium rotational constants for \(\mathrm{C}_{n}\mathrm{O}\) linear carbon chains obtained from \(\mathrm{HF}/6\mbox{-}311{+}{+}\mathrm{G}^{**}\)
Table A10 Experimental rotational constants and moments of inertia for \(\mathrm{C}_{n}\mathrm{S}\) linear carbon chains
Table A11 Calculated parameters for \(\mathrm{C}_{n}\mathrm{S}\) linear carbon chains
Table A12 Equilibrium rotational constants for \(\mathrm{C}_{n}\mathrm{S}\) linear carbon chains obtained from \(\mathrm{HF}/6\mbox{-}311{+}{+}\mathrm{G}^{**}\)
Table A13 Experimental rotational constants and moments of inertia for \(\mathrm{HC}_{{n}}\mathrm{S}\) linear carbon chains
Table A14 Calculated parameters for HC n S linear carbon chains
Table A15 Equilibrium rotational constants for \(\mathrm{HC}_{n}\mathrm{S}\) linear carbon chains obtained from \(\mathrm{HF}/6\mbox{-}311{+}{+}\mathrm{G}^{**}\)
Table A16 Experimental rotational constants and moments of inertia for C2n H linear carbon chains
Table A17 Calculated parameters for C2n H linear carbon chains
Table A18 Equilibrium rotational constants for \(\mathrm{C}_{n}\mathrm{H}^{-}\) linear carbon chains obtained from \(\mathrm{HF}/6\mbox{-}311{+}{+}\mathrm{G}^{**}\)
Table A19 Experimental rotational constants and moments of inertia for C2n − 1N linear carbon chains
Table A20 Calculated parameters for C2n − 1N linear carbon chains
Table A21 Equilibrium rotational constants for \(\mathrm{C}_{n}\mathrm{N}^{-}\) linear carbon chains obtained from \(\mathrm{HF}/6\mbox{-}311{+}{+}\mathrm{G}^{**}\)
Table A22 Experimental rotational constants and moments of inertia for \(\mathrm{C}_{n}\mathrm{H}\) linear carbon chains
Table A23 Calculated parameters for \(\mathrm{C}_{n}\mathrm{H}\) linear carbon chains
Table A24 Equilibrium rotational constants for \(\mathrm{C}_{n}\mathrm{H}\) linear carbon chains obtained from \(\mathrm{HF}/6\mbox{-}311{+}{+}\mathrm{G}^{**}\)
Table A25 Experimental rotational constants and moments of inertia for \(\mathrm{C}_{n}\mathrm{N}\) linear carbon chains
Table A26 Calculated parameters for \(\mathrm{C}_{n}\mathrm{N}\) linear carbon chains
Table A27 Equilibrium rotational constants for \(\mathrm{C}_{n}\mathrm{N}\) linear carbon chains obtained from \(\mathrm{HF}/6\mbox{-}311{+}{+}\mathrm{G}^{**}\)
Table A28 Experimental rotational constants and moments of inertia for C n Si linear carbon chains
Table A29 Calculated parameters for C n Si linear carbon chains
Table A30 Equilibrium rotational constants for C n Si linear carbon chains obtained from \(\mathrm{HF}/6\mbox{-}311{+}{+}\mathrm{G}^{**}\)
Table A31 Experimental rotational constants and moments of inertia for CH3(CC) n H linear carbon chains
Table A32 Calculated parameters for CH3(CC) n H linear carbon chains
Table A33 Equilibrium rotational constants for CH3(CC) n H linear carbon chains obtained from \(\mathrm{HF}/6\mbox{-}311{+}{+}\mathrm{G}^{**}\)

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Etim, E.E., Arunan, E. Accurate rotational constants for linear interstellar carbon chains: achieving experimental accuracy. Astrophys Space Sci 362, 4 (2017). https://doi.org/10.1007/s10509-016-2979-6

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Keywords

  • Astrochemistry
  • Molecules
  • Carbon chains
  • Spectroscopy
  • Rotational constants