All Tables

Table 1: Calculated molecular and spectroscopic parameters for CO₂:CH₃OH complex from Jamróz et al. (1995) (RHF/3-21G* level). Energy is the stabilization energy of the complex. OOP means "out of plane".
Table 2: Results of the CO₂ calculations (IR intensities in kilometres/mole shown in parentheses). Experimental values are from Lide (1992). OOP means "out of plane".
Table 3: Methanol results for IR active bands with intensity (km/mol) in parentheses. For the last colmumn, qualitative intensities are reported: $\rm VS=very\ strong$ , $\rm S=strong$ , $\rm M=medium$ , $\rm W=weak$ , $\rm liq=seen$ in liquids, $\rm OV=overtone$ .
Table 4: Mulliken analysis of charges comparing the "vertical staggered" complex with the isolated molecules.
Table 5: Comparison of bond lengths for monomer and "vertical staggered" CO₂:CH₃OH complex.
Table 6: Stabilisation energy and important geometric properties for the CO₂:CH₃OH complexes. Intensities (km mol^-1) are in parentheses.
Table 7: Comparison of the calculated frequencies of the "vertical staggered" CO₂:CH₃OH complex with those of the monomers (calculated and experimental). Experimental values for methanol were measured by the authors with the aparatus described in Dartois et al. (1999b). Calculated intensities (km mol^-1) are in parentheses. Qualitative experimental intensities are: $\rm VS=very$ strong, $\rm S=strong$ , $\rm M=medium$ , $\rm W=weak$ , $\rm liq=seen$ in liquids, $\rm OV=overtone$ .
Table 8: Geometric properties for the two dimers using the B3LYP/6-311++G* (Numbers 1 and 2 in parentheses represent two CO₂ molecules).
Table 9: Vibrational frequencies for the two calculated CO₂dimers (B3LYP/6-311++G*). Calculated intensities (km mol^-1) are inparentheses.