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Dynamics of Collisional Alignment in Supersonic Expansions: Trajectory Studies of He + Co, O2 and CO2

Published

Author(s)

J R. Fair, David Nesbitt

Abstract

Classical trajectory calculations have been performed on experimentally determined intermolecular potentials for He-O2, He-CO, and He-CO2 in order to simulate the collisional formation of rotationally aligned molecular distributions in a supersonic expansion. These calculations verify that multiple collisions between the light diluent gas and heavier seed rotor molecules result in a distribution of rotor molecules with negative alignment (a2<0), I.e., a preference for j perpendicular to the expansion axis. These rotational alignment effects are found to be robustly insensitive to collision energy and qualiatively similar for all three collision systems, thereby providing a useful basis for comparison with experimental studies. The asymptotic alignment is observed to depend strongly on the angular momentum, increasing monotonically with j. When analyzed on a collision-by-collision basis, this j dependence can be traced to gyroscopic stability, I.e. higher j states are classically more resistant to the collisional loss of alignment. In addition collisional formation fo the alignment is found to reflect comparable contributions from both elastic (mj-changing) and inelastic (j-changing) collisions. Finally, the calculations indicate that molecules with j aligned parallel to the expansion axis are correlated with faster average velocities than molecules with j perpendicular to the axis, which is consistent with the He+CO experimental studies of Harich and Wodtke [J. Chem. Phys. 107, 5983 (1997)], as well as the He + N+2 drift tube studies of Anthony et al. [J. Chem. Phys. 106, 5413 (1997)].
Citation
Journal of Chemical Physics
Volume
111
Issue
No. 15

Keywords

chemical trajectory calculations, collisional alignment, supersonic expansion

Citation

Fair, J. and Nesbitt, D. (1999), Dynamics of Collisional Alignment in Supersonic Expansions: Trajectory Studies of He + Co, O<sub>2</sub> and CO<sub>2</sub>, Journal of Chemical Physics (Accessed May 27, 2024)

Issues

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Created September 30, 1999, Updated October 12, 2021