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On the behaviour of the Hartree-Fock energy at short internuclear distances

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There are well-established mathematical relationships for the energy of a diatomic molecule (the exact energy, but also both the Hartree-Fock and Thomas-Fermi energies) in the limit of large nuclear charge of the atoms and small internuclear distances. We present calculated energies for a number of homonuclear diatomic molecules at short internuclear distances for numerical comparison with these established relationships. Intriguingly, they hold in practice for relatively small nuclear charges and for relatively long internuclear distances.
TidsskriftInternational Journal of Quantum Chemistry
Udgave nummer13
Sider (fra-til)3324-3328
StatusUdgivet - 2011

ID: 32174516