Discovery of two new magnesium-bearing species in IRC+10216: MgC3N and MgC4H

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Table C.1.

Comparison of experimental and theoretical values for the spectroscopic parameters of MgCCCN and MgCCCCH.

MgCCCN	Exp. ^(a)	CCSD(T)-F12 ^(b)	CCSD(T) ^(c)
B /MHz	1380.888(1)	1376.4990[0.3]	1357.6663[1.7]
D /kHz	0.0760(5)	0.0644[15.3] ^(d)	0.0649[14.6]
γ/MHz	4.35(4)	4.09[5.9] ^(e)	3.93[9.7] ^(f)
μ /D		6.38	6.39

MgCCCCH	Exp. ^(a)	CCSD(T)-F12^(b)	CCSD(T) ^(c)

B /MHz	1381.512(4)	1377.3833[0.3]	1358.4109[1.7]
D /kHz	0.074(2)	0.0605[18.2] ^(d)	0.0614[17.0]
γ/MHz	4.7(1)	4.43[5.7] ^(e)	4.24[9.8] ^(f)
μ /D		2.12	2.16

Ratio ^(g)	Exp. ^(a)	CCSD(T)-F12 ^(b)	CCSD(T) ^(c)

B	0.9996	0.9994	0.9995
D	1.0270	1.0645 ^(d)	1.0576 ^(d)
γ	0.9255	0.9238 ^(e)	0.9266 ^(e)

Notes. Numbers in parentheses are 1σ uncertainties in units of the last digits. Numbers in square brackets are the percentage of relative error calculated as (experimental−theoretical)/experimental.

^(a)

This work.

^(b)

Calculated at the CCSD(T)-F12/cc-pCVTZ-F12 level of theory.

^(c)

Quantum chemical calculation results at the CCSD(T)/aug-cc-pVTZ level of theory.

^(d)

Calculated at the CCSD(T)/cc-pVTZ level of theory.

^(e)

Calculated at the MP2/cc-pVTZ level of theory.

^(f)

Calculated at the MP2/aug-cc-pVTZ level of theory.

^(g)

Ratio MgCCCN/MgCCCCH of the spectroscopic constant.

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