Accurate variational determination of continuum wavefunctions by a one-centre expansion in a spline basis. An application to H+2and HeH2+photoionization
- 14 August 1992
- journal article
- Published by IOP Publishing in Journal of Physics B: Atomic, Molecular and Optical Physics
- Vol. 25 (15) , 3345-3356
- https://doi.org/10.1088/0953-4075/25/15/015
Abstract
The one-centre variational approach to continuum orbitals in a B-spline basis, recently proposed for the H+2 molecule, is improved by exploiting peculiar properties of the B-spline. A 'variable size basis', with less than half of the original number of functions, assures high accuracy in the H+2 problem, in which the one-centre expansion is pushed to Lmax=50. For the determination of HeH2+ phaseshifts, cross sections and asymmetry parameters up to 36 angular momentum components are coupled with the new approach.Keywords
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