Aufsatz
Finite element method for the accurate solution of diatomic molecules
Abstract
We present the Finite-Element-Method (FEM) in its application to quantum mechanical problems solving for diatomic molecules. Results for Hartree-Fock calculations of H_2 and Hartree-Fock-Slater calculations of molecules like N_2 and C0 have been obtained. The accuracy achieved with less then 5000 grid points for the total energies of these systems is 10_-8 a.u., which is demonstrated for N_2.
Citation
In: Numerical Determination of the electronic structure of atoms, diatomic and polyatomic molecules. - Dordrecht [u.a.] : Kluwer, 1989, S. 275 - 282Citation
@article{urn:nbn:de:hebis:34-2008091023593,
author={Heinemann, Dirk and Fricke, Burkhard and Kolb, Dietmar},
title={Finite element method for the accurate solution of diatomic molecules},
year={1989}
}
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2008-09-10T12:36:51Z 2008-09-10T12:36:51Z 1989 0-7923-0170-6 urn:nbn:de:hebis:34-2008091023593 http://hdl.handle.net/123456789/2008091023593 252889 bytes application/pdf eng Urheberrechtlich geschützt https://rightsstatements.org/page/InC/1.0/ 530 Finite element method for the accurate solution of diatomic molecules Aufsatz We present the Finite-Element-Method (FEM) in its application to quantum mechanical problems solving for diatomic molecules. Results for Hartree-Fock calculations of H_2 and Hartree-Fock-Slater calculations of molecules like N_2 and C0 have been obtained. The accuracy achieved with less then 5000 grid points for the total energies of these systems is 10_-8 a.u., which is demonstrated for N_2. open access In: Numerical Determination of the electronic structure of atoms, diatomic and polyatomic molecules. - Dordrecht [u.a.] : Kluwer, 1989, S. 275 - 282 Heinemann, Dirk Fricke, Burkhard Kolb, Dietmar
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