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

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Table 3

Electron spin-rotation (MHz) and their quartic centrifugal distortion coupling constants (MHz) of CH₂OH in the A reduction, I^r representation.

Parameter	Ab initio^a	Experiment^b

ϵ_aa	-506.5	-517.5(18)
ϵ_bb	-121.4	-124.97(36)
ϵ_cc	9.3	-3.18(42)
		0.0312(21)
		1.226(74)
		0.0c

Notes. The two off-diagonal coupling constants (ϵ_ab + ϵ_ba)/2 (−85.1 MHz) and (ϵ_ab−ϵ_ba)/2 (41.9 MHz) have been omitted in the fit.

^(a)

Electron spin-rotational tensor computed employing the B3LYP/6-311++G(d, p) level of theory at C_s conformation.

^(b)

The 1σ error given in parentheses applies to the last digits. The same constants have been used for fitting transitions arising from the two ground vibrational state tunnelling levels.

^(c)

Fixed parameter.

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