A quantum wavepacket study of three-dimensional Ne—H+ 2 scattering

The state-to-state and state-to-all reaction probabilities have been calculated for three-dimensional reactive and inelastic scattering of Ne + H⁺ ₂ (v = 0, j = 0, 1, 2) at zero total angular momentum. The time-dependent Schrödinger equation is solved by means of Fourier grid and discrete variable representation techniques. The inelastic and reactive scattering probabilities for a broad range of energies are calculated. Although the system has an open reactive channel, the results show that a high fraction of the flux is reflected back due to endoergicity and potential barriers leading to inelastic scattering.     

A quantum wave packet study of three-dimensional inelastic scattering: He—H2

A time-dependent quantum mechanical method has been described to calculate the state-to-state inelastic scattering probabilities for three-dimensional atom—diatom inelastic scattering at the zero total angular momentum. The method utilizes the potentially optimized discrete variable representation (DVR) technique for operating a diatomic Hamiltonian on the wave function and avoids the necessity of repeating many Fourier transformations for this operation. The method has been applied to the He + H₂(v,j)→ He + H₂(v′,j′) inelastic scattering problem.