Hyperquantization algorithm. I. Theory for triatomic systems

Abstract

In this paper we present the theoretical concepts and methodology of the hyperquantization algorithm for the three body quantum mechanical problem. Within the framework of the hyperspherical approach to reaction dynamics, we use angular momentum algebra (or its generalization, e.g., including Hahn coefficients which are orthonormal polynomials on a set of grid points which span the interaction region) to compute matrix elements of the Hamiltonian operator parametrically in the hyperradius. The particularly advantageous aspects of the method proposed here is that no integrals are required and the construction of the kinetic energy matrix is simple and universal: salient features are the block tridiagonal structure of the Hamiltonian matrix and a number of symmetry properties. The extremely sparse structure is a further advantage for the diagonalization required to evaluate the adiabatic hyperspherical states as a function of the hyperradius. Numerical implementation is illustrated in the following paper by a specific example.