Tentative detection of HC5NH+ in TMC-1

N. Marcelino; M. Agúndez; B. Tercero; C. Cabezas; C. Bermúdez; J. D. Gallego; P. deVicente; J. Cernicharo

doi:10.1051/0004-6361/202039251

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Volume 643 (November 2020)

A&A, 643 (2020) L6

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Table B.4.

Rotational constants, energies, and IR Intensities for the vibrational modes of HC₅NH⁺ and HNC₄N⁺.

	HC₅NH⁺^(a)					HNC₄N⁺^(a)

Mode	E_ν^(b)	I_IR^(c)	α_ν^(d)	B_ν^(e)	^(f)	E_ν^(b)	I_IR^(c)	α_ν^(d)	B_ν^(e)	^(f)
ν₁	3694	1382.293	1.048	1295.142		3491	1260.325	1.044	1293.961
ν₂	3428	140.639	0.881	1295.310		2240	513.091	3.812	1291.164
ν₃	2295	1057.223	3.898	1292.267		2130	363.857	4.319	1290.651
ν₄	2182	659.964	4.183	1291.981		1992	52.358	2.924	1292.061
ν₅	2021	60.844	2.546	1293.631		1194	26.120	2.879	1292.107
ν₆	1236	7.209	2.597	1293.580		608	23.291	1.041	1293.964
ν₇	630	30.504	0.963	1295.228		523	63.591	−1.082	1296.109	0.2652
ν₈	711	32.967	−0.160	1296.361	0.1826	502	28.043	−1.414	1296.444	0.2750
ν₉	529	15.163	−1.594	1297.807	0.2725	502	44.205	−1.103	1296.130	0.2652
ν₁₀	509	9.260	−1.295	1297.505	0.2786	241	10.300	−2.579	1297.622	0.4563
ν₁₁	408	122.178	−0.796	1297.002	0.2859	96	0.431	−2.888	1297.934	1.1186
ν₁₂	254	0.168	−2.366	1298.585	0.4631
ν₁₃	99	11.423	−2.877	1299.101	1.1384

Notes.

^(a)

Results of ab initio calculations evaluated under anharmonic correction at the MP2/cc-pVTZ level of theory.

^(b)

Energy of the corresponding ν vibrational mode in cm⁻¹.

^(c)

Infrared intensity in units of km mol⁻¹.

^(d)

Vibration-rotation coupling constants α estimated for each ν vibrational mode.

^(e)

Rotational constant B of the vibrational state ν estimated using the α values and corrected with the corresponding experimental B₀ (see text).

^(f)

l-doubling constant of the vibrational mode ν.

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