Hydrides as Isoelectronic Perturbations of the Neon Atom

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The second-row hydrides: hydrogen fluoride , water , ammonia and methane are isoelectronic with the Ne atom. The electronic structures for these 10-electron systems can be obtained, in concept, by perturbations on the Ne atom, in which protons are embedded in the electron cloud, while the central nuclear charge is reduced appropriately.

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The electronic structure of the molecule is represented using density functional theory, as described in [1]. You can attempt to minimize the energy by varying the shielding parameters , and the bond distance . The results will, of necessity, be approximate, owing to the limitation in the density function . Computed Hartree–Fock energies and experimental bond distance are shown for comparison. Minimization with respect to is especially delicate, so do not expect an accurate result for the bond distance.

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Contributed by: S. M. Blinder (July 2019)
Open content licensed under CC BY-NC-SA


Details

The 10-electron density function is approximated by

,

following [1]. The resulting density functional contains the usual forms for kinetic and potential energies, plus the additional contributions from the hydrogen atoms in , , and .

Experimental values of parameters: : ; : , ; : , ; : , . Approximate Hartree–Fock energies (hartrees): : , : , , : , : .

Reference

[1] S. M. Blinder. "Density Functional Computations on Noble Gas Atoms" from the Wolfram Demonstrations Project—A Wolfram Web Resource. demonstrations.wolfram.com/DensityFunctionalComputationsOnNobleGasAtoms.


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