화학공학소재연구정보센터
Journal of Chemical Physics, Vol.117, No.21, 9574-9579, 2002
Determination of bound-free dissociative couplings via classical Fourier coefficients
This paper presents an approach to compute couplings between bound and unbound wave functions using only classical Fourier coefficients of the Hamiltonian. This approach is an extension of the well-known technique of using Fourier coefficients in the action-angle representation to compute bound-state to bound-state couplings. We develop the analogous bound-free approach for one-dimensional Hamiltonians and demonstrate it for several coupling potentials. The generalization to higher dimensions is also discussed.