Time dependent quantum dynamics study of the O++H2(v=0,j=0)-->OH++H ion-molecule reaction and isotopic variants (D2,HD).
The time dependent real wave packet method using the helicity decoupling approximation was used to calculate the cross section evolution with collision energy (excitation function) of the O++H2(v=0,j=0)-->OH++H reaction and its isotopic variants with D2 and HD, using the best available ab initio analytical potential energy surface. The comparison of the calculated excitation functions with exact quantum results and experimental data showed that the present quantum dynamics approach is a very useful tool for the study of the selected and related systems, in a quite wide collision energy interval (approximately 0.0-1.1 eV), involving a much lower computational cost than the quantum exact methods and without a significant loss of accuracy in the cross sections.
Martínez
Rodrigo
R
Departmento de Química, Universidad de La Rioja, C/Madre de Dios 51, 26006 Logroño, Spain.
Sierra
José Daniel
JD
Gray
Stephen K
SK
González
Miguel
M