Magnesium radicals MgC5N and MgC6H in IRC +10216 | Astronomy & Astrophysics (A&A)

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Table 2.

Spectroscopic parameters B, D_N, and γ for MgC₃N, MgC₅N, MgC₄H, and MgC₆H (all in MHz).

	MgC₃N		MgC₅N

Parameter	Calc. ^(a)	Exp. ^(b)	Calc. ^(a)	Scaled ^(c)	Exp. ^(d)
B	1376.50	1380.888	574.74	576.57	576.43106(125)
D_N	0.0640 × 10⁻³	0.0760 × 10⁻³	5.87 × 10⁻⁶	6.98 × 10⁻⁶	7.325(483)×10⁻⁶
γ	4.09	4.35	1.64	1.75	1.8071(386)

	MgC₄H		MgC₆H

Parameter	Calc. ^(a)	Exp. ^(b)	Calc. ^(a)	Scaled ^(c)	Exp. ^(d)

B	1377.38	1381.512	578.11	579.85	579.75150(459)
D_N	0.0601 × 10⁻³	0.074 × 10⁻³	5.83 × 10⁻⁶	7.02 × 10⁻⁶	2.53(214)×10⁻⁶
γ	4.43	4.7	1.76	1.87	1.9551(141)

Notes.

^(a)

This work. The B rotational constant was calculated at the CCSD(T)-F12/cc-pCVTZ-F12 level of theory, while D_N and γ constants were calculated at the MP2/cc-pVTZ level of theory.

^(b)

Cernicharo et al. (2019b).

^(c)

This work; scaled by the ratio Exp/Calc. of the corresponding parameter for MgC₃N and MgC₄H species, see text.

^(d)

This work.

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