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Table A.2.

Comparison of the low-order parameters of CH334SH, CH332SH, and CH332SD.

ntr (a) Operator (b) Par. (c,d) CH334SH (e) CH332SH (e,f) CH332SD (e,f)
22, 0 F 15.018101(11) 15.04020465(66) 10.3520639(31)
22, 0 (1/2)(1 − cos 3α) V3 441.56378(72) 441.442236(10) 435.42500(24)
21, 1 pαPa ρ 0.651352093(16) 0.651856026(13) 0.493517098(11)
20, 2 A 3.4254266(18) 3.42808445(84) 2.59513758(20)
20, 2 B 0.424734752(77) 0.43201954(87) 0.42517153(13)
20, 2 C 0.406539925(82) 0.41325076(83) 0.39176839(13)
20, 2 {Pa, Pb} Dab −0.00775864(85) −0.0073126(59) 0.0053655(12)
44, 0 (1/2)(1 − cos 6α) V6 −0.56068(40) −0.572786(15) −0.86918(20)
44, 0 Fm −0.11330(13)×10−2 −0.114016(10)×10−2 −0.38535(20)×10−3
43, 1 ρm −0.35743(34)×10−2 −0.360009(28)×10−2 −0.93969(42)×10−3
42, 2 P2(1 − cos 3α) V3J −0.20311808(74)×10−2 −0.217540(84)×10−2 −0.19405784(64)×10−2
42, 2 V3K 0.71456(12)×10−2 0.724978(19)×10−2 0.685147(15)×10−2
42, 2 V3bc −0.83920(12)×10−4 −0.92104(47)×10−4 −0.15679(13)×10−3
42, 2 {Pa, Pb}(1 − cos 3α) V3ab 0.603843(45)×10−2 0.61562(30)×10−2 0.443895(41)×10−2
42, 2 FJ −0.3000547(70)×10−4 −0.8106(38)×10−4 −0.2823067(53)×10−4
42, 2 FK −0.47975(33)×10−2 −0.483287(30)×10−2 −0.123322(32)×10−2
42, 2 Fab 0.843(45)×10−4 0.7807(70)×10−4
42, 2 Fbc 0.0536(41)×10−4 0.102769(43)×10−4
42, 2 {Pa, Pc}sin3α D3ac 0.072366(16)×10−1 0.1036(15)×10−1 0.11336(45)×10−1
42, 2 {Pb, Pc}sin3α D3bc 0.450676(38)×10−3 0.665(14)×10−3 0.140496(27)×10−2
41, 3 pαPaP2 ρJ −0.413515(11)×10−4 −0.4726(54)×10−4 −0.369536(28)×10−4
41, 3 ρK −0.29544(14)×10−2 −0.30381(74)×10−2 −0.75792(11)×10−3
41, 3 ρab 0.999(67)×10−4 0.1017(10)×10−3
41, 3 ρbc −0.09705(39)×10−4 −0.0462(39)×10−4
40, 4 P4 ΔJ 0.523063(13)×10−6 0.538140(23)×10−6 0.4876778(87)×10−6
40, 4 ΔJK 0.1737732(50)×10−4 −0.066(26)×10−5 0.143777(64)×10−4
40, 4 ΔK 0.69678(23)×10−3 0.7425(48)×10−3 0.178662(17)×10−3
40, 4 δJ 0.217630(24)×10−7 0.224788(88)×10−7 0.384636(10)×10−7
40, 4 δK 0.09566(37)×10−4 0.10483(32)×10−4 0.090811(35)×10−4
40, 4 P2{Pa, Pb} DabJ 0.10033(41)×10−6 −0.956(60)×10−7
40, 4 DabK 0.202(23)×10−4 0.2750(34)×10−4
θRAM −0.15° −0.14° 0.14°

Notes.

(a)

n = t + r, where n is the total order of the operator, t is the order of the torsional part, and r is the order of the rotational part, respectively. The ordering scheme of Nakagawa et al. (1987) is used.

(b)

{A, B, C, D}  =  ABCD  +  DCBA. {A, B, C}  =  ABC  +  CBA. {A, B}  =  AB  +  BA. The product of the operator in the first column of a given row and the parameter in the third column of that row gives the term currently used in the torsion-rotation Hamiltonian of the program, except for F, ρ and ARAM, which occur in the Hamiltonian in the form of F(pa + ρPa)2 + ARAM.

(c)

Parameter nomenclature is based on the subscript procedure of Xu et al. (2008).

(d)

Values of the parameters are in cm−1, except for ρ, which is unitless, and except for θRAM, which is in degrees.

(e)

Statistical uncertainties are given in parentheses as one standard uncertainty in units of the last digits.

(f)

Not all the parameters used for the analysis in Xu et al. (2012) and Zakharenko et al. (2019) listed here.

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