Tentative detection of HC5NH+ in TMC-1 | Astronomy & Astrophysics (A&A)

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Table B.1.

Theoretical values for spectroscopic parameters of HC₅NH⁺, NC₄NH⁺, and HC₅O⁺ at different levels of theory.

	HC₅NH⁺			NC₄NH⁺			HC₅O⁺
	B₀^(a) (MHz)	D^(b) (MHz)	μ (D)	B₀^(c) (MHz)	D^(d) (MHz)	μ (D)	B₀^(e) (MHz)	D^(f) (MHz)	μ (D)
CCSD(T)-F12;core/CVTZ-F12	1295.51		3.26	1293.54		9.47	1303.1		3.13
CCSD(T)/aug-cc-pVTZ	1295.98		3.22	1293.95		9.46	1303.4		3.22
CCSD(T)/cc-pCVTZ	1295.78		3.83	1293.77		9.47	1303.1		2.22
CCSD(T)/cc-pVTZ	1295.77		3.82	1293.87		9.45	1309.1		2.23
CCSD/aug-cc-pVTZ	1295.93		3.82	1293.54		9.94	1297.9		2.78
CCSD/cc-pCVTZ	1295.73		3.53	1293.46		9.93	1298.5		1.63
CCSD/cc-pVTZ	1295.67	26.3 × 10⁻⁶	3.55	1293.50	27.8 × 10⁻⁶	9.91	1297.9	31.2 × 10⁻⁶	1.65
MP2/cc-pVTZ	1296.20	26.1 × 10⁻⁶	3.64	1293.41	27.6 × 10⁻⁶	9.13	1304.7	30.7 × 10⁻⁶	2.07

Notes.

^(a)

Rotational constants were corrected with the vibration-rotation interaction estimated at the MP2/cc-pVTZ level of theory and by the scaling factors found for HC₅N.

^(b)

Centrifugal distortion constant values were corrected using the scaling factor found for those calculated for HC₅N.

^(c)

Rotational constants were corrected with the vibration-rotation interaction estimated at the MP2/cc-pVTZ level of theory and by the scaling factors found for NC₄N.

^(d)

Centrifugal distortion constant values were corrected using the scaling factor found for those values calculated for NC₄N.

^(e)

Rotational constants were corrected with the vibration-rotation interaction estimated at the MP2/cc-pVTZ level of theory and by the scaling factors found for C₅O.

^(f)

Centrifugal distortion constant values were corrected using the scaling factor found for those values calculated for C₅O.

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