A theoretical investigation of the electronic reorganization processes accompanying core ionization in the isomeric molecules HCN, HNC and HNO, HON
| Autor: | Benjamin J. Cromarty, Antonio Sgamelloti, David T. Clark |
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| Rok vydání: | 1978 |
| Předmět: |
Radiation
Chemistry Ab initio Condensed Matter Physics Atomic and Molecular Physics and Optics Spectral line Electronic Optical and Magnetic Materials Formalism (philosophy of mathematics) Linear combination of atomic orbitals Ionization Physics::Atomic and Molecular Clusters Molecule Physics::Atomic Physics Physics::Chemical Physics Physical and Theoretical Chemistry Atomic physics Spectroscopy |
| Zdroj: | Journal of Electron Spectroscopy and Related Phenomena. 14:175-185 |
| ISSN: | 0368-2048 |
| DOI: | 10.1016/0368-2048(78)85066-x |
| Popis: | The two pairs of isomeric molecules HCN, HNC and HNO, HON have been investigated by ab initio LCAO MO SCF methods within the Hartree—Fock formalism for both ground and core ionized states. Although varying only slightly in total computed energy it is shown that substantial differences in the core hole state spectra are expected. A detailed analysis of the electronic reorganization processes accompanying core ionization in these species is given in terms of the single orbital contributions to the total relaxation energies. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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