| Abstract: | Intramolecular vibration—vibration energy transfer cross sections have been calculated for CO2(0001) + H2/D2 → CO2(1110) + H2/D2, → CO2(1000) + H2/D2, and → CO2(2000) + H2/D2 based on the mechanism that the energy mismatch is transferred to the translational motion. For CO2 + H2, the calculated cross section for CO2(0001) + H2 → CO2(1000) + H2 is in good agreement with experimental data. Cross sections for the processes (0001 → 111O) and (0001 → 2000) are found to be too small compared with experimental data. For CO2 + D2, (0001 → 1000) is also the most important process and appears to represent experimental data at room temperature. The sum of three cross sections of CO2 + H2 is always greater than that of CO2 + D2 over the temperature range of 100–2500 K. |
