L Wiesenfeld et al 2003 J. Phys. B: At. Mol. Opt. Phys. 36 1319 doi:10.1088/0953-4075/36/7/304
L Wiesenfeld1,2, A Faure2 and T Johann1,2
Show affiliationsTransition states (TSs) are a key ingredient in the understanding of many chemical reactions. We present here a generalization of TS theory towards rotational excitation in molecular collisions, in a multi-dimensional classical Hamiltonian framework. The treatment is based on relative equilibrium, where the two colliding molecules behave as a single rotating solid object. We illustrate the theory with the help of a simple, yet meaningful, model potential for collisions between H2O and H2, which is of great importance in the astrophysical context. We show that it is the occurrence of a rotational TS that opens up the possibility of significant angular momentum transfer.
33.15.Mt Rotation, vibration, and vibration-rotation constants
Issue 7 (14 April 2003)
Received 8 November 2002, in final form 13 February 2003
Published 14 March 2003
L Wiesenfeld et al 2003 J. Phys. B: At. Mol. Opt. Phys. 36 1319
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