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 2

Energy separation between tunnelling substates ΔE₀₁, rotational (MHz) and quartic centrifugal distortion constants (kHz) of CH₂OH in the A reduction, I^r representation.

Parameter	Ab initio^a	Experiment^b
		v = 0	v = 1

ΔE₀₁			139.73(10)
A	195 902.0	194540.09(20)
B	29 910.9	29844.038(38)	29844.188(38)c
C	25 948.9	25946.463(17)	25946.187(17)c
Δ_N	63.1	68.48(12)
Δ_NK	566.5	760(13)
Δ_K	5326.5	5326.5^d
δ _N	8.5	8.5^d
δ_K	421.6	383(13)

Notes.

^(a)

Rotational and quartic centrifugal distortion constants calculated at the B3LYP/6-311++G(d, p) level of theory using C_s symmetry-constrained geometry optimization.

^(b)

Ground vibrational state rotational and quartic centrifugal distortion constants. Except for B and C, identical parameters have been used for both tunnelling levels (v = 0,1) in the least-squares analysis. 1σ error given in parentheses apply to the last digits.

^(c)

Derived value. The B(v = 1)−B(v = 0) and C(v = 1)−C(v = 0) were fitted instead to avoid the correlation between the rotational constants of the two tunnelling levels. The least-squares analysis gave for these differences + 0.150(6) and −0.276(5) MHz, respectively.

^(d)

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

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