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".
| Geometry |
Energy |
Distance |
Angle |
In plane mode |
OOP mode |
Split |
| |
(kcal mol-1) |
(Å) |
(deg) |
(cm-1) |
(cm-1) |
(cm-1) |
|
Parallel |
8.59 |
2.468 |
174.07 |
676.2 |
652.5 |
23.7 |
| Perpendicular |
6.02 |
2.600 |
174.95 |
673.5 |
652.9 |
20.6 |
Source LaTeX |
All tables |
In the text