Laboratory detection of the rotational-tunnelling spectrum of the hydroxymethyl radical, CH2OH

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Volume 598 (February 2017)

A&A, 598 (2017) A9

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Table 4

Isotropic (Fermi-contact terms a_F) and anisotropic (T_ij) hyperfine interaction constants (MHz) of the three protons of CH₂OH.

Parameter	Ab initio^a	Experiment^b

Hydroxyl proton (H₁)
a_F	-12.4	-12.4c
3/2 T _aa	-2.85	-2.85c
1/4 (T_bb−T_cc)	5.1	4.268(28)
Methylenic protons (H₂, H₃)^d
a_F	-63.1	-52.19(86)
3/2 T _aa	-33.4	-36.7(28)
1/4 (T_bb−T_cc)	5.5	3.904(27)

Notes.

^(a)

Hyperfine interaction terms obtained at the B3LYP/6-322++G(d, p) level of theory. The calculated off-diagonal coupling constants of the magnetic dipole-dipole tensors have been omitted in the fit: T_ab(H₁) = 17.8 MHz, T_ab(H₂,H₃) = 30.7 MHz.

^(b)

The 1σ error given in parentheses applies to the last digits. The same constants have been used to fit transitions from both tunnelling levels.

^(c)

Fixed at the computed value in the least-squares analysis.

^(d)

The tunnelling motion implies the equivalence of these two protons.

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