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Single orbital relaxations accompanying core ionization in the isoelectronic series CH4, NH3, H2O, HF and Ne
- Source :
- Journal of Electron Spectroscopy and Related Phenomena. 13:85-90
- Publication Year :
- 1978
- Publisher :
- Elsevier BV, 1978.
-
Abstract
- Single orbital contributions to the total relaxation energy accompanying core ionization are computed by means of non-empirical LCAO MO SCF calculations within the ΔSCF formalism for the isoelectronic series CH4, NH3, H2O, HF and Ne. Individual contributions to the total relaxation energy associated with the valence levels of essentially core-like 2s character are also presented.
- Subjects :
- Formalism (philosophy of mathematics)
Radiation
Valence (chemistry)
Chemistry
Linear combination of atomic orbitals
Ionization
Physical and Theoretical Chemistry
Atomic physics
Condensed Matter Physics
Spectroscopy
Atomic and Molecular Physics, and Optics
Electronic, Optical and Magnetic Materials
Subjects
Details
- ISSN :
- 03682048
- Volume :
- 13
- Database :
- OpenAIRE
- Journal :
- Journal of Electron Spectroscopy and Related Phenomena
- Accession number :
- edsair.doi...........aa79bd0a3935f9feecc196e12fbb51e5