Using quantum rotational polarization moments to describe the stereodynamics of the H+D2(v=0,j=0)→HD(v′,j′)+D reaction

Abstract

We present results of quantum calculations we have performed on the title reaction in order to study its stereodynamics at collision energies of 0.54 and 1.29 eV. Our theoreticalmodel is based on a representation where directional properties are expressed in terms of real rotational polarization moments instead of magnetic quantum numbers. We analyze the physical meaning of rotational polarization moments and show that, when defined as in the present work, these quantities directly describe the reaction stereodynamics in terms of intuitive chemical concepts related to preferences in the reaction mechanism for particular planes and senses of molecular rotation. Using this interpretation, we identify two distinct regimes for the stereodynamics of the title reaction, observed when HD is formed with low or high rotational excitation. We also identify relevant characteristics of both regimes: (i) the existence and location of preferred planes and senses of molecular rotation, (ii) correlations between these preferences, the scattering angle and the reaction probability, and (iii) their dependence on the collision energy.