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Table 1

Spectroscopic parametersa of HSO.

Parameter This work Endo et al. (1981)b
Experimentc Theoryd
A0/MHz 299 483.90(12) 300 316.2 299 484.68(14)
B0/MHz 20 502.7847(10) 20 527.6 20 502.7823(83)
C0/MHz 19 135.6989(10) 19 160.0 19 135.7168(83)
DN/kHz 29.4675(13) 28.61 29.64(11)
DNK/kHz 904.18(11) 882.33 903.41(40)
DK/MHz 26.24(11) 25.99 [27.2]
d1/kHz −2.02504(43) −1.86 −1.926(65)
d2/kHz −0.35187(30) −0.29 −0.527(52)
HN/mHz −28.42(75) −29.07
HNK/Hz 2.779(88) 2.28
HKN/Hz 144.7(43) 126.26
HK/kHz [6.43] 6.43
h1× 102/mHz [−8.32] −8.32
h2/mHz [3.69] 3.69
h3/mHz 1.10(22) 0.725
LJK/mHz −11.4(32)
ϵaa/MHz −10 366.15(10) −10 979.0(−10 940.5) −10 366.17(16)
ϵbb/MHz −426.633(17) −439.4(−438.9) −426.683(31)
ϵcc/MHz 0.191(21) 2.82(3.29) 0.210(48)
/MHz 377.971(16) 404.8(403.3) 377.81(80)
e/MHz 0.047(12)
e/MHz 2.979(10) 3.023(35)
e/MHz −0.001676(32)
e/MHz 0.0638(36)
e/kHz −0.114(30)
aF(H)/MHz −35.72(50) −35.94(−34.58) −35.98(42)
Taa(H)/MHz −11.932(86) −12.38(−13.25) −11.883(71)
Tbb(H)/MHz 10.45(14) 10.71(11.25) 10.41(11)
Tab(H)/MHz [−7.53]f −7.56(−7.53) [−7.8]f
Caa(H)/kHz −20.18(−21.56)
Cbb(H)/kHz 2.51(2.51)
Ccc(H)/kHz −1.52(−1.59)

Notes.

(a)

Watson S-reduction. Uncertainties (1σ) are in units of the last significant digit.

(b)

Watson S-reduction parameters obtained by re-fitting the frequency values reported in Endo et al. (1981).

(c)

Values given in square brackets are kept fixed at the computed values.

(d)

Equilibrium rotational constants at the CBS+CV+fT+fQ level augmented by vibrational corrections at the CCSD(T)/cc-pCVQZ level. Quartic and sextic centrifugal-distortion constants at the CCSD(T)/cc-pCVQZ level. Hyperfine parameters − equilibrium values (given in parentheses): electronic and nuclear SR constants at the CCSD(T)/cc-pCV5Z level, isotropic and anisotropic hyperfine coupling constants at the aug-cc-pCV5Z level. Equilibrium values augmented by vibrational corrections at the CCSD(T)/cc-pVTZ level.

(e)

Centrifugal-distortion dependence of the electron spin-rotation constants, as given in Endo et al. (1981).

(f)

The negative sign means the sign of Tab is opposite to that of 1/2(ϵab + ϵba).

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