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Spin-polarized Hartree-Fock-Slater calculations in atoms and diatomic molecules with the finite element method

✍ Scribed by D. Heinemann; A. Rosén; B. Fricke

Publisher: Elsevier Science
Year: 1990
Tongue: English
Weight: 211 KB
Volume: 166
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(90)87162-k

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✦ Synopsis

We present spin-polarized Hartree-Fock-Slater calculations performed with the highly accurate numerical finite element method for the atoms N and 0 and the diatomic radical OH as examples.

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Accurate Hartree-Fock-Slater calculation

Accurate Hartree-Fock-Slater calculations on small diatomic molecules with the finite-element method

✍ D. Heinemann; B. Fricke; D. Kolb 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 203 KB

We report on the self-consistent field solution of the Hartree-Fock-Slater equations using the finite-element method far the three small diatomic molecules N2, BH and CO as examples. The quality of the results is not only better by two orders of magnitude than the fully numerical finite difference m