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On the calculation of bonding energies by the Hartree Fock Slater method

✍ Scribed by Tom Ziegler; Arvi Rauk

Publisher: Springer
Year: 1977
Tongue: English
Weight: 446 KB
Volume: 46
Category: Article
ISSN: 1432-2234
DOI: 10.1007/bf00551648

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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