Generalized Sturmians Functions in prolate spheroidal coordinates for continuum states of diatomic systems

DARIO M. MITNIK; FRAPICCINI, A.L.; ANCARANI, LORENZO U.

Huntsville, Alabama

Conferencia; 2021 Gaseous Electronics Conference; 2021

APS

With the aim of describing (bound and) continuum states for diatomic molecules, we develop and implement a spectral method that uses Generalized Sturmian Functions(GSF) in prolate spheroidal coordinates [1,2]. We actually propose two different methods. The first one is an iterative 1d procedure in which one solves alternately theangular and the radial equations. The second method consists in representing the full Hamiltonian matrix in a two-dimensional GSF basis set, and its furtherdiagonalization. In [1] we have shown that both methods provide accurate ground and excited states with very small basis.In the present work we deal with the continuum part of the spectrum. The quality of the obtained continuum states has been tested through calculations of photoionizationAbstract Body: cross sections of the dihydrogen cation. Our results are in perfect agreement withbenchmark calculations on the whole energy range, while using a much smaller basis set.This numerical efficiency is related to the appropriate asymptotic behavior setupon all basis elements. The rapid convergence will be particularly valuable when dealing with computationally more expensive scattering problems, such as theplanned investigation of single and double ionization processes on H2 and on quasi two-electron targets like N2.