Single orbital relaxations accompanying core ionization in the isoelectronic series CH4, NH3, H2O, HF and Ne

Autor:	Antonio Sgamellotti, Benjamin J. Cromarty, David T. Clark
Rok vydání:	1978
Předmět:	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
Zdroj:	Journal of Electron Spectroscopy and Related Phenomena. 13:85-90
ISSN:	0368-2048
DOI:	10.1016/0368-2048(78)85012-9
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::aa79bd0a3935f9feecc196e12fbb51e5 https://doi.org/10.1016/0368-2048(78)85012-9 Zobrazit plný text záznamu