Information-theoretic analysis of rotational distributions from quantal and quasiclassical computations of reactive and nonreactive scattering

Abstract

An information-theoretic approach to the analysis of rotational excitation cross sections was developed by Levine, Bernstein, Johnson, Procaccia, and coworkers and applied to state-to-state cross sections available from numerical computations of reactive and nonreactive scattering (for example, by Wyatt and Kuppermann and their coworkers and by Pack and Pattengill and others). The rotational surprisals are approximately linear in the energy transferred, thereby accounting for the so-called “exponential gap law” for rotational relaxation discovered experimentally by Polanyi, Woodall, and Ding. For the “linear surprisal” case the unique relation between the surprisal parameter θR and the first moment of the rotational energy distribution provides a link between the pattern of the rotational state distribution and those features of the potential surface which govern the average energy transfer.