Quantum-mechanical treatment of collision-induced dissociation
A close-coupling technique for calculating quantum-mechanical probabilities of collision-induced dissociation (CID) of a diatomic molecule by an atom is presented. The internal Hamiltonian (of the diatomic) is first diagonalized in a discrete, square-integrable basis. The lowest several of the resulting discrete eigenstates approximate the true bound states and the remaining (pseudocontinuum) states represent the true continuum. Next, the stationary collision wavefunction is expanded in the diagonal basis to obtain a discrete set of close-coupled equations, which are integrated numerically by standard procedures. The method is applied to a collinear model in which the diatomic is bound by a Morse potential and the interaction is a repulsive exponential. The total CID probabilities appear to be converged to 1% or 2% in most cases. Vibrational ''enhancement'' of CID is observed in this model. A very general problem associated with the use of the exponential interaction in conjunction with a binding potential which supports a continuum is discussed.
- Research Organization:
- Department of Chemistry, Purdue University, West Lafayette, Indiana 47907
- OSTI ID:
- 5421364
- Journal Information:
- J. Chem. Phys.; (United States), Vol. 67:11
- Country of Publication:
- United States
- Language:
- English
Similar Records
Collision dynamics of three interacting atoms: Energy transfer and dissociation in collinear motions
Influence of the molecule continuum on inelastic vibrational energy transfer in atom--molecule collisions