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Accurate Benchmark Calculations on the Gas-Phase Basicities of Small Molecules

โœ Scribed by He, Xiao; Fusti-Molnar, Laszlo; Merz, Kenneth M.

Book ID
126130658
Publisher
American Chemical Society
Year
2009
Tongue
English
Weight
581 KB
Volume
113
Category
Article
ISSN
1089-5639

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Accurate Hartree-Fock-Slater calculation
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โœ D. Heinemann; B. Fricke; D. Kolb ๐Ÿ“‚ Article ๐Ÿ“… 1988 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 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