Analysis of the H + D2 reaction mechanism through consideration of the intrinsic reactant polarisation.
The effect of reactant polarisation on the dynamics of the title reaction at collision energies up to 1.6 eV is analysed in depth. The analysis takes advantage of two novel theoretical concepts: intrinsic reaction properties and stereodynamical portraits. Exact quantum methods are used to determine the polarisation moments that quantify the intrinsic reactant polarisation at various levels of detail, including or not product state and/or scattering angle resolution. The data is then examined with the aid of stereodynamical portraits, which facilitate the rationalisation of the stereochemical effects that are relevant for the reaction dynamics. This allows for detailed characterisations of the so-called direct and delayed reaction mechanisms.
Aldegunde
J
J
Grupo de Dinámica Molecular, Departamento de Química Física, Facultad de Ciencias Químicas, Universidad de Salamanca, 37008 Salamanca, Spain.
Alvariño
J M
JM
Kendrick
B K
BK
Sáez Rábanos
V
V
de Miranda
M P
MP
Aoiz
F J
FJ
D003903:Deuterium / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D011789:Quantum Theory
D006859:Hydrogen; D003903:Deuterium