Rotational relaxation of homonuclear diatomic molecules by classical trajectory computation |
| |
Authors: | Carl Nyeland Gert Due Billing |
| |
Institution: | Chemistry Laboratory III, H.C. Ørsted Institute, University of Copenhagen, DK-2100 Copenhagen Ø, Denmark Institute for Chemistry, University of Copenhagen, DK-2200 Copenhagen N, Denmark |
| |
Abstract: | The rotational relaxation times of molecular nitrogen and molecular chlorine have been obtained using an exact classical mechanical calculation and Wang Chang—Uhlenbeck's theory of polyatomic gases. The intermolecular potential used was an extended Lennard-Jones potential of the form V(R,X1, X2) = C12R?12 1+b P 2(cosX1)+P2(cosX2)]-C6R?6 1+ aP2(cosX1) + P2(cosX2)]. Numerical results were obtained for a number ef values of the anisotropy parameters (a,b) for nitrogen and for a single set of values for chlorine. Comparison with experimental ultrasonic results for nitrogen gave very good agreement for (a,b) around (0.1, 0.7). Using a box-quantization procedure we have furthermore obtained detailed cross sections for inelastic collisions from which a surprisal analysis was carried out. The analysis showed that our results follow the exponential gap law of Polanyi, Ding and Woodall reasonably well although this law was suggested for atom—diatom collisions. |
| |
Keywords: | |
本文献已被 ScienceDirect 等数据库收录! |
|