Mean potential phase space theory of chemical reactions.
A nonconventional application of phase space theory to the insertion reactions A+H(2), with A=C((1)D) and S((1)D), is presented. Instead of approximating the potential energies of interaction between separated fragments by their isotropic long-range contributions, as in the original theory, the latter are replaced by the accurate potential energies averaged with respect to Jacobi angles. The integral and differential cross sections obtained from this mean potential phase space theory (MPPST) turn out to be in very satisfying agreement with the benchmark predictions of the time-independent and time-dependent statistical quantum methods. The formal and numerical simplicity of MPPST with respect to any approach combining statistical assumptions and dynamical calculations makes it a promising tool for studying indirect polyatomic reactions.
Larrégaray
P
P
Institut des Sciences Moléculaires, Université Bordeaux 1, 351 Cours de la Libération, 33405 Talence Cedex, France.
Bonnet
L
L
Rayez
J-C
JC