A theoretical investigation of single orbital relaxation energy contributions accompanying core ionization of N2
| Autor: | Antonio Sgamellotti, Benjamin J. Cromarty, David T. Clark |
|---|---|
| Rok vydání: | 1978 |
| Předmět: |
Radiation
Chemistry Binding energy Condensed Matter Physics Potential energy Atomic and Molecular Physics and Optics Electronic Optical and Magnetic Materials Nitrogen molecule Formalism (philosophy of mathematics) Linear combination of atomic orbitals Electric field Ionization Physical and Theoretical Chemistry Atomic physics Spectroscopy |
| Zdroj: | Journal of Electron Spectroscopy and Related Phenomena. 14:49-58 |
| ISSN: | 0368-2048 |
| DOI: | 10.1016/0368-2048(78)85054-3 |
| Popis: | Non-empirical LCAO MO SCF calculations within the Hartree—Fock formalism have been used to investigate the variation of binding energies and relaxation energies consequent upon core ionization as a function of bond-length variation and applied electric field for the nitrogen molecule. Single orbital contributions to the total relaxation energies are presented, and are shown to give considerable insight into the electronic reorganization processes accompanying core ionization. Comparison is made throughout with results obtained in a previous study of the isoelectronic species CO. An investigation of the effect of an electric field on the potential energy surfaces of ground and core hole states, as evidenced by band profile analyses, is also considered. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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