A Quantum Wave Packet Study on Quasi-bound Highly Vibratinally Excited States

点击翻译按钮获取中文摘要

In this research project, we have tried to develope pewerful theoretical methods to study quantum dynamical processes of quasi-bound highly vibrationally excited states and have applied those methods to several chemically significant systems. 1. Developments of the Quantum Wave Packet method : The Jacobi and the perimetric coordinate systems combined with the generalized time-propagation operators, such as exp (-itH/h), exp (-tH/h) and exp (-t (H-a)^2/h), are introduced to study triatomic chemical reactions. 2. The Relaxation Method Applied to Highly Vibrationally Excited States of H_3^+ : The generalized operator, exp (-t(H-a)^2/h), is applied to determine directly the highly vibrationally excited states of H_3^+'which locate in the energy region around a. 3. Wave Packet Dynamics of Caotic Vibrational Spectra of Li_3 : The caotic vibrational spectrum of Li_3 is assigned based on the autocorrelation function abstracted from wave packet calculations to some quasi-stable periodic orbits which travel among the three equilibrium geometries of C_<2v> symmetry.. 4. Transition State Spectroscopy of the H+H_2 Reaciton : In order to directly detect the resonance scattering states of the H+H_2 reaction, a photodetachment process of H_3^- has been designated theoretically and analyzed using the wave packet method.