화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.120, No.27, 5274-5281, 2016
S(D-1) + ortho-D-2 Reaction Dynamics at Low Collision Energies: Complementary Crossed Molecular Beam Experiments and Theoretical Investigations
The excitation function of the S(D-1) + D-2 reaction was determined in a crossed molecular beam apparatus for collision energies ranging from 1817 to 47 J mol(-1) in the near-cold regime. A very good overall agreement was found between experimental data and the theoretical results obtained using the ab initio potential energy surface built by Ho and coworkers and different methods: time independent quantum dynamics (QM), semiclassical mean potential capture theory (sc-MPCT), and quasi -classical trajectories (QCT). The general trend of the experimental excitation function is well reproduced in most of the range by a simple capture calculation with an R-6 dispersion potential. The present results are discussed in the light of previous studies on the isotopic variants S (D-1) + H-2 and HD.