Time independent quantum scattering calculations on small molecule system and L(2) calculations of meta-stable states.

摘要

There exist two basic kinds of methods that can calculate rotation-vibration energy levels and related properties of polyatomic molecules accurately without making any simplified assumptions. The first kind of methods are based on time independent scattering theory. The standard quantum-mechanical method for molecular collisions is the close-coupling (CC) technique in which the wavefunction is normally expanded in the basis of the molecular eigenstates of the target molecule. However, for a given potential energy surface, such basis sets may be large and calculations which employ them are very expensive. Several sudden approximation methods have been suggested based on the fact that the rotation period is much slower than the collision time, especially for heavy molecule systems. We apply the above mentioned scattering theory to {dollar}Ar-HCO, HCO{dollar} and {dollar}Ar-HO{dollar} systems. While perfecting the scattering method mentioned above, many researchers have attempted to carry out {dollar}Lsp2{dollar} calculations on those even non-{dollar}Lsp2{dollar}, mostly localized states, in an attempt to reduce the computation expenses of the scattering calculations. The attempts include absorbing potential method and stabilization method. Our research apply these technique on {dollar}HCO-HOC{dollar} system.