Orbital energy
Term · Chemistry · MLC-T-CHM-008297
The eigenvalue of the one-electron effective Hamiltonian for a given orbital, giving the energy of an electron in that orbital within the mean field of the nuclei and all the other electrons. In Hartree-Fock theory the negative of an occupied orbital energy approximates the energy needed to remove that electron, a relation known as Koopmans' theorem. It ignores orbital relaxation and electron correlation, so it typically differs from measured ionization energies by about an electronvolt.
| Identifier | MLC-T-CHM-008297 |
|---|---|
| Field | Chemistry |
| Subject | Physical and Biophysical Chemistry |
| References | Green Book, 2nd ed., p. 18 (https://goldbook.iupac.org/files/pdf/green_book_2ed.pdf) |
Record as JSON
{
"id": "MLC-T-CHM-008297",
"term": "Orbital energy",
"field": "Chemistry",
"definition": "The eigenvalue of the one-electron effective Hamiltonian for a given orbital, giving the energy of an electron in that orbital within the mean field of the nuclei and all the other electrons. In Hartree-Fock theory the negative of an occupied orbital energy approximates the energy needed to remove that electron, a relation known as Koopmans' theorem. It ignores orbital relaxation and electron correlation, so it typically differs from measured ionization energies by about an electronvolt.",
"subject": "Physical and Biophysical Chemistry",
"references": [
"Green Book, 2nd ed., p. 18 (https://goldbook.iupac.org/files/pdf/green_book_2ed.pdf)"
],
"url": "https://mlchart.com/terminology/chemistry/orbital-energy/"
}
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