The filterization method to calculate eigenstates

Abstract

We have proposed a new method to calculate low lying eigenstates of Hamiltonian operator for triatomic molecules. The method is a grid method based on continuously pumping flux onto the potential energy surface and gives the wave function overlap ping with prechosen energy of interest. This energy may correspond to a bound state, a resonance or a continuum state. We have calculated several low lying bound state energies and corresponding bound state wave functions for HOCl with HO bond fixed at its equilibrium value.