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