Discovery of HC3O+ in space: The chemistry of O-bearing species in TMC-1

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This article has an erratum: [https://doi.org/10.1051/0004-6361/202039351e]

Table 3.

Theoretical values for the spectroscopic parameters of HC₃O⁺ (all in MHz).

	HC₃N		HC₃O⁺
Parameter	Calc. ^(a)	Exp. ^(b)	Calc. ^(a)	Scaled. ^(c)	Scaled. ^(d)
B_e	4549.911		4457.383
Vib-Rot. Corr.	4.899		1.630
B₀	4544.215	4549.058558(40)	4455.753	4460.502	4460.443
D × 10⁻³	0.501	0.5442223(91)	0.432	0.469	0.471

Notes.

^(a)

This work; the B₀ rotational constant has been estimated using the B_e value calculated at the CCSD(T)-F12/cc-pCVTZ-F12 level of theory and corrected with vibration-rotation interaction estimated at the MP2/cc-pVTZ level of theory. The centrifugal distortion constant has been calculated at the MP2/cc-pVTZ level of theory.

^(b)

Thorwirth et al. (2000).

^(c)

This work; scaled by the ratio Exp/Calc. of the corresponding parameter for the HC₃N species.

^(d)

Thorwirth et al. (2020).

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