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Calculations of the polycentric linear molecule H^2+_3 with the finite element method

Hackel, Siegfried
Heinemann, Dirk
Kolb, Dietmar
Fricke, Burkhard

A fully numerical two-dimensional solution of the Schrödinger equation is presented for the linear polyatomic molecule H^2+_3 using the finite element method (FEM). The Coulomb singularities at the nuclei are rectified by using both a condensed element distribution around the singularities and special elements. The accuracy of the results for the 1\sigma and 2\sigma orbitals is of the order of 10^-7 au.

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@article{urn:nbn:de:hebis:34-2008100824384,
  author    ={Hackel, Siegfried and Heinemann, Dirk and Kolb, Dietmar and Fricke, Burkhard},
  title    ={Calculations of the polycentric linear molecule H^2+_3 with the finite element method},
  copyright  ={https://rightsstatements.org/page/InC/1.0/},
  language ={en},
  year   ={1993}
}