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Wave Function for the Interstitial Hydrogen Atom in SrF 2
Author(s) -
de Matos M. O. M.,
Brandi H. S.,
Maffeo B.
Publication year - 1976
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2220750129
Subject(s) - hyperfine structure , pauli exclusion principle , wave function , unpaired electron , covalent bond , atomic physics , physics , hydrogen atom , electron paramagnetic resonance , function (biology) , atom (system on chip) , quantum mechanics , computer science , evolutionary biology , biology , group (periodic table) , embedded system
Abstract To interpret the EPR and ENDOR results for the H i 0center in SrF 2 two different models are used to describe the wave function of the unpaired electron. Using the Heitler‐London and the molecular orbital models the importance of the Pauli repulsion and covalence to the evaluation of the magnetic hyperfine constants is discussed. Introducing covalence in a phenomenological manner the measured data are reproduced fairly accurately. Also the inconvenience of introducing covalence using the Heitler‐London scheme together with the Löwdin transformation is discussed.