Laboratory microwave, millimeter wave and far-infrared spectra of dimethyl sulfide

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Volume 589 (May 2016)

A&A, 589 (2016) A127

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Table 1

Molecular parameters for dimethyl sufide in the principal axis system derived from the least-squares fitted parameters in Appendix A (fit BELGI-C_s-2Tops) compared with some parameters from a XIAM fit (Fit XIAM), ab initio (Calc.) and previous works (Fit (00), Fit (10) and Fit (01)).

Par.^a	Unit	Fit BELGI-C_s-2Tops ^b	Fit XIAM^c	Fit (00)^d	Fit (10)^e	Fit (01)^f	Calc.^g

(ν₁₁, ν₁₅)^h		(0,0); (1,0); (0,1)	(0,0)	(0,0)	(1,0)	(0,1)	(0,0)
A	MHz	17 782(18)	17 809.72591(81)	17 809.735(8)	17 825.694(46)	17 839.462(28)	17 832.46
B	MHz	7659.7(2.2)	7622.12409(52)	7621.098(2)	7591.081(25)	7575.045(16)	7631.16
C	MHz	5729.7546(62)	5716.74222(58)	5717.769(2)	5700.782(14)	5711.045(9)	5725.53
f₁ = f₂	cm^-1	5.72048(74)	5.8636ⁱ	5.8669ⁱ	5.8604ⁱ	5.8679ⁱ	5.8259ⁱ
I_α₁ = I_α₂	uÅ²	3.241974^j	3.1586192^j	3.15552ⁱ	3.15552ⁱ	3.15552ⁱ
V₃₁ = V₃₂	cm^-1	735.784(44)	753.68(14)	752.04(84)	838.29(31)	848.44(21)	706.7
f₁₂	cm^-1	0.490(12)	−0.324ⁱ	−0.321ⁱ	−0.309ⁱ	−0.325ⁱ	−0.2971
V_12S	cm^-1	−32.86(44)			−30.0(51)		6.075
ρ_1a = ρ_2a		−0.09009(44)^k
ρ_1b = −ρ_2b		−0.03014(17)^k
ρ₁ = ρ₂		0.09500(47)^k	0.09234^j
∠(i₁,a) ^l		37.8331^m	38.1545ⁱ	38(6)	39.107(86)	38.27(49)	40.7
∠(i₁,b) ⁿ		52.1668^m	51.8455ⁱ	52ⁱ	51ⁱ	51.7ⁱ	49.3
∠(i₁,c)	°	90.0^o	90.0^o	90.0^o	90.0^o	90.0^o	90.0
N^p		602/578	99	63	33	33
rms^q	kHz	54.4 kHz/0.00085 cm^-1	9.3	11	35	21

Notes.

^(a)

Parameters are given with one standard uncertainty in parentheses.

^(b)

BELGI-C_s-2Tops parameters from the fit shown in Appendix A, derived after a quasi PAM to PAM transformation.

^(c)

XIAM parameters deduced in the present work by fitting microwave lines between 2−40 GHz.

^(d)

Parameters for the ground state given in Table 2 of (Niide & Hayashi 2004).

^(e)

Parameters for the (ν₁₁,ν₁₅ = 1,0) state given in Table 2 (called (10)p) of (Niide & Hayashi 2004).

^(f)

Parameters for the (ν₁₁,ν₁₅ = 0,1) state given in Table 2 (called (10)m) of (Niide & Hayashi 2004).

^(g)

Ground state parameters calculated at the CCSD(T)/CBS(T,Q)+CV(CT)+B_vib (CCSD/VTZ) level of theory (see Table II of (Senent et al. 2014)).

^(h)

Notation for the two excited torsional levels (see (Senent et al. 2014) and text).

⁽ⁱ⁾

Fixed values.

^(j)

The inertia moments of the two methyl groups I_α₁ and I_α₂ are derived from (n = 1, 2), where .

^(k)

Derived from Eqs. (11) and (12) of (Ohashi et al. 2004).

^(l)

Angle between the top 1 axis and the principal a-axis. The angle ∠(i₂,a) can be derived from the relation π−(i₁,a).

^(m)

Derived from Eqs. (10), (13) and (14) of (Ohashi et al. 2004).

⁽ⁿ⁾

Angle between the top 1 axis and the principal b-axis. Derived from the relation . Note that ∠(i₁,b) = ∠(i₂,b) due to symmetry.

^(o)

Fixed due to symmetry. Note that ∠(i₁,c) = ∠(i₂,c).

^(p)

Number of lines. For the BELGI-C_s-2Tops fit, 602 is the number of all microwave and millimeter wave lines and 578 is the number of the FIR lines.

^(q)

Root-mean-square deviations.

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