Energy Transfer and Reaction Dynamics of Matrix-Isolated 1,2-Difluoroethane-d4

摘要

The molecular dynamics of vibrationally excited 1,2-difluoroethane-d4 isolated inAr, Kr, and Xe matrices at 12 K are investigated using trajectory methods. The matrix model is an fcc crystal containing 125 units cells with 666 atoms in a cubic (5x5x5) arrangement. It is assumed that 1,2-difluoroethane-d4 is held interstitially within the volume bounded by the innermost unit cell of the crystal. The transport effects of the bulk are simulated using the velocity reset method introduced by Riley, Coltrin, and Diestler (J. Chem. Phys, 88,5934(1988)). The system potential is written as the separable sum of a lattice potential, a lattice-molecule interaction and gas-phase potential for 1,2-difluoroethane. The first two of these are assumed to have pairwise form while the molecular potential is a modified form of the global potential previously developed for 1,2-difluoroethane (J. Phys. Chem. 91,3266(1987). (jes)