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Figure 1:
Observed splitting of the CO2 bending mode at
15.2 ![]() |
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Figure 2:
Stick representation of
the four possible conformations of the complex:
top-left: "vertical staggered",
top-right: "vertical Eclipsed",
bottom-left: "horizontal staggered",
bottom-right: "horizontal eclipsed".
The staggered/eclipsed conformations are defined
relative to methanol hydrogens.
Eclipsed means that the alcoholic hydrogen
lies in the plane defined by the methanol CO and one
of the three methylic hydrogens.
Staggered conformations occur after rotations
of ![]() |
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Figure 3: Ball representation of the most stable conformer of CO2:CH3OH complex (face on and edge on views). |
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Figure 4: A comparison between the computed spectra of the methanol monomer ( top panel) and the complex CO2:CH3OH ( middle panel). Bottom panel is a close up of the middle one, for the very low frequencies, showing the five complex specific bands and especialy the strongests near 24 and 75 cm-1. |
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Figure 5: The in-plane ( top) and OOP ( bottom) bending modes of CO2 complexed verticaly to the staggered methanol at B3LYP/6-311++G** level (see Fig. 2 for conformation definitions). Dotted lines show direction atoms move when vibrating. IR intensities are indicated in parenthesis. |
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Figure 6: Ball representation of the most stable conformer of CH3OH:CO2:CH3OH complex. Different views of two methanols complexing to a central CO2 molecule. |
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Figure 7: A close-up of the calculated CO2 splitting at B3LYP/6-311++G** level and comparison with an experimental ice analogue. It shows the maximum splitting of the trimer as well as the dimer. |
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Figure 8: Computed methanol spectra (monomer and dimer) and comparison with experimental gas and solid phase spectra. |
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