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Potential splitting approach for molecular systems

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 Added by Evgeny Yarevsky
 Publication date 2019
  fields Physics
and research's language is English




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In order to describe few-body scattering in the case of the Coulomb interaction, an approach based on splitting the reaction potential into a finite range part and a long range tail part is presented. The solution to the Schrodinger equation for the long range tail is used as an incoming wave in an inhomogeneous Schrodinger equation with the finite range potential. The resulting equation with asymptotic outgoing waves is then solved with the exterior complex scaling. The potential splitting approach is illustrated with calculations of scattering processes in the H${}^+$ -- H${}^+_2$ system considered as the three-body system with one-state electronic potential surface.



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An approach based on splitting the reaction potential into a finite range part and a long range tail part to describe few-body scattering in the case of a Coulombic interaction is proposed. The solution to the Schrodinger equation for the long range tail of the reaction potential is used as an incoming wave. This reformulation of the scattering problem into an inhomogeneous Schrodinger equation with asymptotic outgoing waves makes it suitable for solving with the exterior complex scaling technique. The validity of the approach is analyzed from a formal point of view and demonstrated numerically, where the calculations are performed with the finite element method. The method of splitting the potential in this way is illustrated with calculations of the electron scattering on the hydrogen atom and the positive helium ion in energy regions where resonances appear.
The study of scattering processes in few body systems is a difficult problem especially if long range interactions are involved. In order to solve such problems, we develop here a potential-splitting approach for three body systems. This approach is based on splitting the reaction potential into a finite range core part and a long range tail part. The solution to the Schrodinger equation for the long range tail Hamiltonian is found analytically, and used as an incoming wave in the three body scattering problem. This reformulation of the scattering problem makes it suitable for treatment by the exterior complex scaling technique in the sense that the problem after the complex dilation is reduced to a boundary value problem with zero boundary conditions. We illustrate the method with calculations on the electron scattering off the hydrogen atom and the positive helium ion in the frame of the Temkin-Poet model.
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