Broadband infrared spectroscopy of methanol isotopologues in pure, H2O-rich, and CO-rich ice analogues

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Table D.1

Near-infrared combination bands of solid methanol and selected isotopologues at 10 K, compared with experimental values measured in dilute CCl₄ solution and anharmonic calculated frequencies from Grabska et al. (2017).

Isotopologue	This work (ν) [cm⁻¹]	This work (λ) [µm]	Grabska et al. (2017)^a[cm⁻¹]	∆^b [cm⁻¹]	Tentative assignment
CH₃OH	4397	2.27	4413 (calc.)	−16	$v_{a s}^{'} ({CH}_{3}) + δ_{s} ({CH}_{3})$ $Mathematical equation: $v_{as}^'\left( {{\rm{C}}{{\rm{H}}_3}} \right) + {\delta _s}\left( {{\rm{C}}{{\rm{H}}_3}} \right)$$
	4273	2.34	4241 (exp.)	+32	δ(COH) + ν_s(CH₃)^c
	4116	2.43	4113 (calc.)	+3	$ρ^{'} ({CH}_{3}) + v_{as}^{'} ({CH}_{3})$ $Mathematical equation: ${\rho ^'}\left( {{\rm{C}}{{\rm{H}}_3}} \right) + v_{{\rm{as}}}^'\left( {{\rm{C}}{{\rm{H}}_3}} \right)$$
	4024	2.48	4022 (calc.)	+2	ν(CO) + ν_as(CH₃)

CH₃OD	4404	2.27	4398 (exp.)	+6	$δ_{as}^{'} ({CH}_{3}) + v_{as} ({CH}_{3})$ $Mathematical equation: $\delta _{{\rm{as}}}^'\left( {{\rm{C}}{{\rm{H}}_3}} \right) + {v_{{\rm{as}}}}\left( {{\rm{C}}{{\rm{H}}_3}} \right)$$
	4280	2.34	4273 (exp.)	+7	2δ(COD) + ν(OD)^c
	4224	2.37	4200 (exp.)	+24	$v_{as}^{'} ({CH}_{3}) + ρ ({CH}_{3})$ $Mathematical equation: $v_{{\rm{as}}}^'\left( {{\rm{C}}{{\rm{H}}_3}} \right) + \rho \left( {{\rm{C}}{{\rm{H}}_3}} \right)$$
	4124	2.42	4120 (calc.)	+4	ρ(CH₃) + ν_s(CH₃)
	4065	2.46	4054 (exp.)	+11	ρ′(CH₃) + ν_s(CH₃)

CD₃OH	4447	2.25	4469 (calc.)	−22	2ν_as(CD₃)
	4393	2.28	4401 (calc.)	−8	$2 v_{as}^{'} ({CD}_{3})$ $Mathematical equation: $2v_{{\rm{as}}}^'\left( {{\rm{C}}{{\rm{D}}_3}} \right)$$

CD₃OD	4459	2.24	4472 (calc.)	−13	$v_{as}^{'} ({CD}_{3}) + v_{as} ({CD}_{3})$ $Mathematical equation: $v_{{\rm{as}}}^'\left( {{\rm{C}}{{\rm{D}}_3}} \right) + {v_{{\rm{as}}}}\left( {{\rm{C}}{{\rm{D}}_3}} \right)$$
	4440	2.25	4435 (exp.)	+5	2ν_as(CD₃)
	4326	2.31	4340 (calc.)	−14	ν_s(CD₃) + ν_as(CD₃)
	4280	2.34	4275 (calc.)	+5	$v_{as}^{'} ({CD}_{3}) + v_{s} ({CD}_{3})$ $Mathematical equation: $v_{{\rm{as}}}^'\left( {{\rm{C}}{{\rm{D}}_3}} \right) + {v_{\rm{s}}}\left( {{\rm{C}}{{\rm{D}}_3}} \right)$$

Notes. Band positions are given in cm⁻¹, with corresponding wavelengths in μm. ^a Closest matching value from Grabska et al. 2017; (calc.) denotes B2PLYP/SNST anharmonic VPT2 calculations, and (exp.) experimental measurements in dilute CCl₄ solution at 298 K. ^b ∆ = (this work) – Grabska et al. 2017, in cm⁻¹. ^c Assignments involve modes with significant mixing; see Grabska et al. 2017 for detailed potential energy distribution analysis. The table follows the notation adopted in that work.

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