Time dependent quantum dynamics of reaktive scattering

SUMMARY Master Thesis TIME DEPENDENT QUANTUM DYNAMICS OF REACTIVE SCATTERING Niyazi BULUT Fırat University Institute of Science, Physics Department 1998 Page:69 Reactive scattering in which molecular bonds break and new bond are formed is one of the most difficult problems of quantum chemistry. So far, time-independent quantum methods have been used to study quantum scattering problems. However, it has been shown that the time-dependent quantum methods can also be used to investigate such problems and they possesses more advantages as compared with the time-independent method. In this thesis we have applied the time-dependent quantum wave packet method developed by Gögtaş and Balint-Kurti to two dimensional reactive scattering of O+HCl(v=0, 1, 2, 3, 4) -> ClO(vJ+H. The state-to state reaction probabilities are calculated for a broad range of collision energy. The time-dependent quantum method used here is based on the solution of the time-dependent Schrödinger equation and the reaction probabilities for a range of collision energy are extracted from a single solution of the time-dependent Schrödinger equation. The time-dependent Schrödinger equation is solved by using an expansion in terms of modified complex Chebychev polynomials which requires repeatedly operation of the Hamiltonian operator on the wave function. The operation of the Hamiltonian operator is carried out by Fast Fourier Transformation Method. Key words: Reaction Dynamics, Reactive Scattering, Time-Dependent Quantum Dynamics.