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Table A.1.

Fit parameters of the RAM Hamiltonian for SH molecule.

ntr(a) Operator (b) Par. (c) Value (d)(e)
22, 0 F 15.04062399(54)
22, 0 (1 − cos3α) (1/2)V3 220.84568(12)
21, 1 pαPa ρ 0.6518557764(11)
20, 2 A 3.4279249(17)
20, 2 B 0.4320294(32)
20, 2 C 0.4132203(21)
20, 2 (1/2){Pa, Pb} 2Dab −00.1474403(84)
44, 0 Fm −0.1121789(22) × 10−2
44, 0 (1 − cos6α) (1/2)V6 −0.96060(59)
43, 1 ρm −0.3554280(60) × 10−2
42, 2 FJ −0.3094800(28) × 10−4
42, 2 FK −0.4789751(62) × 10−2
42, 2 Fab 0.21490(90) × 10−4
42, 2 Fbc −0.65884(82) × 10−4
42, 2 P2(1 − cos3α) V3J −0.2062768(53) × 10−2
42, 2 V3K 0.7277626(39) × 10−2
42, 2 V3bc −0.81043(38) × 10−4
42, 2 (1/2){Pa, Pb}(1 − cos3α) V3ab 0.1228394(37) × 10−1
42, 2 (1/2){Pa, Pc}sin3α D3ac 0.154598(30) × 10−1
42, 2 (1/2){Pb, Pc}sin3α D3bc −0.12835(27) × 10−2
41, 3 pαPaP2 ρJ −0.4255507(38) × 10−4
41, 3 ρK −0.2958211(29) × 10−2
41, 3 ρbc −0.85348(80) × 10−4
41, 3 ρab 0.20049(86) × 10−4
40, 4 P4 −ΔJ −0.5393457(89) × 10−6
40, 4 −ΔJK −0.1784933(23) × 10−4
40, 4 −ΔK −0.6990318(56) × 10−3
40, 4 −2δJ −0.456395(15) × 10−7
40, 4 −2δK −0.218299(40) × 10−4
66, 0 Fmm −0.20877(12) × 10−5
66, 0 (1 − cos9α) (1/2)V9 2.9920(25)
65, 1 ρmm −0.76728(49) × 10−5
64, 2 FmJ 0.3736(27) × 10−8
64, 2 FmK −0.113906(83) × 10−4
64, 2 Fmbc 0.3796(76) × 10−7
64, 2 P2(1 − cos6α) V6J −0.1915(26) × 10−4
64, 2 V6K −0.22093(13) × 10−3
64, 2 V6bc −0.6466(26) × 10−4
64, 2 (1/2){Pa, Pc}sin6α D6ac 0.31308(91) × 10−3
63, 3 ρmJ 0.8891(70) × 10−8
63, 3 ρmK −0.85938(76) × 10−5
63, 3 ρmbc 0.1205(21) × 10−6
62, 4 FJJ 0.20615(36) × 10−9
62, 4 FJK 0.9542(67) × 10−8
62, 4 FKK −0.33234(41) × 10−5
62, 4 FbcJ −0.8182(45) × 10−10
62, 4 FbcK 0.1480(20) × 10−6
62, 4 Fb2c2 −0.1738(14) × 10−9
62, 4 P4(1 − cos3α) V3JJ 0.51439(29) × 10−8
62, 4 V3JK −0.26484(14) × 10−6
62, 4 V3KK 0.46471(31) × 10−6
62, 4 (1/2)P2{Pa, Pb}(1 − cos3α) V3abJ 0.11219(57) × 10−7
62, 4 V3abK −0.4746(37) × 10−6
62, 4 V3bcJ 0.7672(16) × 10−9
62, 4 V3ab3 0.15041(20) × 10−6
62, 4 V3b2c2 0.5263(30) × 10−8
62, 4 (1/2)P2{Pa, Pc}sin3α D3acJ −0.28198(38) × 10−6
62, 4 D3acK −0.3880(64) × 10−6
62, 4 D3ac3 0.16507(25) × 10−6
62, 4 D3bcbc −0.45717(51) × 10−8
61, 5 pαPaP4 ρJJ 0.22733(31) × 10−9
61, 5 ρJK 0.5427(29) × 10−8
61, 5 ρKK −0.5450(13) × 10−6
61, 5 ρbcK 0.8249(85) × 10−7
60, 6 P6 ΦJ −0.25598(61) × 10−12
60, 6 ΦJK 0.7921(13) × 10−10
60, 6 ΦKJ 0.13245(45) × 10−8
60, 6 ΦK −0.916(18) × 10−8
60, 6 2ϕJ −0.1142(10) × 10−12
60, 6 2ϕJK 0.9298(40) × 10−10
60, 6 2ϕK 0.1718(20) × 10−7
88, 0 Fmmm −0.5619(47) × 10−8
88, 0 (1 − cos12α) (1/2)V12 −6.9965(61)
87, 1 ρmmm −0.2573(24) × 10−7
86, 2 FmmK −0.4954(50) × 10−7
86, 2 Fmmbc 0.1167(30) × 10−11
86, 2 P2(1 − cos9α) V9J 0.322(11) × 10−4
86, 2 V9K 0.22615(29) × 10−3
86, 2 (1/2){Pa, Pb}(1 − cos9α) V9ab 0.15887(39) × 10−3
86, 2 V9bc 0.6532(89) × 10−4
86, 2 (1/2){Pb, Pc}sin9α D9bc 0.313(17) × 10−4
85, 3 ρmmK −0.5159(59) × 10−7
85, 3 (1/2){Pa, Pb, Pc, pα, sin6α} ρ6bc −0.2359(94) × 10−6
84, 4 FmKK −0.3090(41) × 10−7
84, 4 Fmb2c2 −0.1148(60) × 10−12
84, 4 P4(1 − cos6α) V6JJ −0.1827(78) × 10−9
84, 4 V6JK −0.20659(69) × 10−7
84, 4 V6KK 0.3441(31) × 10−7
84, 4 V6bcJ 0.8955(26) × 10−9
84, 4 V6bcK 0.5979(97) × 10−7
84, 4 (1/2)P2{Pa, Pc}sin6α D6acJ 0.455(22) × 10−8
84, 4 D6acK −0.910(23) × 10−7
84, 4 (1/2)P2{Pb, Pc}sin6α D6bcJ 0.2264(90) × 10−9
84, 4 D3bcmK 0.300(20) × 10−9
83, 5 ρmJJ −0.1605(83) × 10−13
83, 5 ρmKK −0.1024(16) × 10−7
82, 6 FJJJ 0.2113(50) × 10−15
82, 6 FKKK −0.1522(30) × 10−8
82, 6 P6(1 − cos3α) V3JJJ −0.1844(29) × 10−13
82, 6 V3JJK 0.1535(19) × 10−11
82, 6 V3bcJJ 0.1314(11) × 10−12
82, 6 V3bcJK −0.3552(71) × 10−11
82, 6 V3b6c6 0.1441(11) × 10−12
82, 6 D3acKK 0.555(25) × 10−9
82, 6 (1/2)P4{Pb, Pc}sin3α D3bcJJ 0.1229(18) × 10−12
82, 6 D3b3c3 −0.2336(24) × 10−12
82, 6 D3bcbc6 0.5405(51) × 10−13
81, 7 ρabJK 0.272(12) × 10−12
80, 8 P8 LJ −0.1574(73) × 10−17
80, 8 LK 0.1377(61) × 10−10
108, 2 P2(1 − cos12α) V12J −0.1356(27) × 10−3
108, 2 V12bc −0.617(27) × 10−4
108, 2 (1/2){Pa, Pc}sin12α D12ac −0.3484(10) × 10−3
108, 2 (1/2){Pb, Pc}sin12α D12bc −0.2484(51) × 10−3
107, 3 (1/2){Pa, Pb, Pc, pα, sin9α} ρ9bc −0.3805(87) × 10−5
106, 4 P4(1 − cos9α) V9JJ 0.1013(14) × 10−8
106, 4 D9bcK −0.3058(58) × 10−5
104, 6 P6(1 − cos6α) V6JJJ −0.546(34) × 10−14
104, 6 V6bcJJ −0.1489(60) × 10−13
102, 8 (1/2)P6{Pa, Pc}sin3α D3acJJJ 0.206(13) × 10−15
102, 8 D3bcKKK −0.1237(38) × 10−11
128, 4 D12acK 0.2173(58) × 10−6
128, 4 D12bcK 0.1723(47) × 10−5
124, 8 D6bcKKK 0.587(26) × 10−12

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,E} = ABCDE + EDCBA. {A,B,C,D} = ABCD + DCBA. {A,B,C} = ABC + CBA. {A,B} = AB + BA. The product of the operator in the second column of a given row and the parameter in the third column of that row gives the term actually used in the torsion–rotation Hamiltonian of the program, except for F, ρ and ARAM, which occur in the Hamiltonian in the form .

(c)

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

(d)

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

(e)

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

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