Published November 1975
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Wavefunction for the interstitial hydrogen atom in SrF2
Description
To interpret the EPR and ENDOR results for the H0sub(i) center in SrF2 we used two different models to describe the wavefunction of the unpaired electron. Using the Heitler-London and the molecular orbital models we discuss the importance of the Pauli repulsion and covalence to the evaluation of the magnetic hyperfine constants. Introducing covalence in a phenomenological manner we were able to reproduce fairly accurately the measured data. We also discuss the incovenience of introducing covalence using the Heitler-London scheme together with the Loewdin transformation
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9353466.pdf
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Additional details
Publishing Information
- Imprint Pagination
- 18 p.
- Journal Issue
- no. 23
- Series
- Nota Cientifica.
- Report number
- PUC-TN--23/75
INIS
- Country of Publication
- Brazil
- Country of Input or Organization
- Brazil
- INIS RN
- 9353466
- Subject category
- S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
- Descriptors DEI
- ATOMIC MODELS; COLOR CENTERS; COVALENCE; ELECTRONIC STRUCTURE; HEITLER-LONDON THEORY; HYDROGEN; INTERSTITIALS; MOLECULES; PAULI PRINCIPLE; STRONTIUM FLUORIDES; WAVE FUNCTIONS
- Descriptors DEC
- ALKALINE EARTH METAL COMPOUNDS; CRYSTAL DEFECTS; CRYSTAL STRUCTURE; ELEMENTS; FLUORIDES; FLUORINE COMPOUNDS; FUNCTIONS; HALIDES; HALOGEN COMPOUNDS; MATHEMATICAL MODELS; NONMETALS; POINT DEFECTS; STRONTIUM COMPOUNDS; VACANCIES