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

Etim, Emmanuel E and Arunan, Elangannan (2017) Accurate rotational constants for linear interstellar carbon chains: achieving experimental accuracy. In: ASTROPHYSICS AND SPACE SCIENCE, 362 (1).

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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; CnH, CnH-, CnN, CnN-, CnO, CnS, HCnS, CnSi, CH3(CC)(n)H, HCnN, DC2n+1N, HC2nNC, and CH3(C C)(n)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.

Item Type:	Journal Article
Publication:	ASTROPHYSICS AND SPACE SCIENCE
Publisher:	SPRINGER, VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS
Additional Information:	Copy right for this article belongs to the SPRINGER, VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS
Department/Centre:	Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited:	08 Mar 2017 09:14
Last Modified:	08 Mar 2017 09:14
URI:	http://eprints.iisc.ac.in/id/eprint/56290

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