Abstract
The influence of rotation on the intramolecular dynamics of hydrogen peroxide is studied using classical trajectories. Rotation-vibration interactions cause a substantial enhancement in vibrational energy flow. The strongest interactions appear to be between rotation and the low frequency torsional mode. The vibrational energy transfer out of the fifth OH overtone in rotationally excited (0.2 eV of rotational energy, corresponding to 1500 K) H2O2 is about twice that of non-rotating H2O2 for the 3.25 ps time period for which the trajectories were followed. The rate coefficient for unimolecular dissociation of rotating H2O2 is 2.5 times that for non-rotating H2O2.
| Original language | English |
|---|---|
| Pages (from-to) | 243-252 |
| Number of pages | 10 |
| Journal | Chemical Physics Letters |
| Volume | 153 |
| Issue number | 2-3 |
| DOIs | |
| State | Published - Dec 9 1988 |
| Externally published | Yes |
Funding
This work was supported by the US Army Research Office. The calculations reported here were carried out on a VAX 11/780 obtained in part from financial supportp rovided by a DOD-University Research Instrumentation Program Grant. We thank Dr. Y. Guan for useful discussions.