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 H2 and Hartree-Fock-Slater calculations of molecules like N2 and CO 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 N2.
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© 1989 Kluwer Academic Publishers
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Heinemann, D., Fricke, B., Kolb, D. (1989). Finite Element Method for the Accurate Solution of Diatomic Molecules. In: Defranceschi, M., Delhalle, J. (eds) Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules. NATO ASI Series, vol 271. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-2329-4_17
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DOI: https://doi.org/10.1007/978-94-009-2329-4_17
Publisher Name: Springer, Dordrecht
Print ISBN: 978-94-010-7547-3
Online ISBN: 978-94-009-2329-4
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