Aufsatz
Calculations of the polycentric linear molecule H^2+_3 with the finite element method
Zusammenfassung
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.
Zitierform
In: Chemical physics letters. - Amsterdam : North-Holland Publ. Co., 206.1993, S. 91-95Zitieren
@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},
year={1993}
}
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2008-10-08T10:35:54Z 2008-10-08T10:35:54Z 1993 0009-2614 urn:nbn:de:hebis:34-2008100824384 http://hdl.handle.net/123456789/2008100824384 313918 bytes application/pdf eng Urheberrechtlich geschützt https://rightsstatements.org/page/InC/1.0/ 530 Calculations of the polycentric linear molecule H^2+_3 with the finite element method Aufsatz 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. open access In: Chemical physics letters. - Amsterdam : North-Holland Publ. Co., 206.1993, S. 91-95 Hackel, Siegfried Heinemann, Dirk Kolb, Dietmar Fricke, Burkhard
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