DOI: 10.1002/pssb.2221000215. CNDO/2 Calculations of α‐Quartz Electronic Properties of the Perfect Cluster and EPR Parameters of the O<sup>−;</sup> Vacancy

CNDO/2 Calculations of α‐Quartz Electronic Properties of the Perfect Cluster and EPR Parameters of the O−; Vacancy

10.1002/pssb.2221000215

Crossref journal-article

Wiley

physica status solidi (b) (311)

Abstract

AbstractThe CNDO/2 method is applied is applied to a cluster cut out from a perfect α‐quartz crystal. The result is compared with that of an extended Hückel theory (EHT) calculation of the same cluster. The dominant character of valence band states in terms of atomic orbitals and the width of the energy gap are discussed. The formal charges of central cluster atoms are given. Furthermore EPR parameters of a relaxed O−; vacancy in α‐quartz are calculated on the basis of CNDO‐RHF and ‐ UHF approximations. The results are compared with those of an EHT calculation of the same model and with the experimental result of the E′1 centre in SiO2.

Bibliography

Haberlandt, H., & Ritschl, F. (1980). CNDO/2 Calculations of Î±âQuartz Electronic Properties of the Perfect Cluster and EPR Parameters of the Oâ; Vacancy. Physica Status Solidi (b), 100(2), 503â508. Portico.

Authors 2

H. Haberlandt (first)
F. Ritschl (additional)

References 17 Referenced 15

10.1002/pssb.2220900134
10.1063/1.1728379
{'key': 'e_1_2_1_4_2', 'volume-title': 'Approximate Molecular Orbital Theory', 'author': 'Pople J. A.', 'year': '1970'} / Approximate Molecular Orbital Theory by Pople J. A. (1970)
10.1103/PhysRevB.11.2327
10.1088/0370-1298/68/7/307
10.1016/0038-1098(71)90643-0
{'key': 'e_1_2_1_8_2', 'volume-title': 'Grundlagen und allgemeine Methoden', 'author': 'Zülicke L.', 'year': '1973'} / Grundlagen und allgemeine Methoden by Zülicke L. (1973)
10.1016/0375-9601(78)90071-3
10.1002/pssb.2220930169
10.1103/PhysRevB.15.4020
H.Haberlandt Thesis TH Ilmenau 1979.
10.1103/PhysRevLett.27.1560
10.1002/pssa.2210400118
J.Sauer to be published.
10.1063/1.1672392
{'key': 'e_1_2_1_17_2', 'volume-title': 'Kvantovokhimicheskie raschety magnitno‐rezonansnykh parametrov — Svobodnye radikaly', 'author': 'Zhidomirov G. M.', 'year': '1978'} / Kvantovokhimicheskie raschety magnitno‐rezonansnykh parametrov — Svobodnye radikaly by Zhidomirov G. M. (1978)
10.1016/0022-3697(70)90192-7

Dates

Type	When
Created	18 years, 1 month ago (July 10, 2007, 7:46 a.m.)
Deposited	1 year, 10 months ago (Oct. 7, 2023, 3:27 a.m.)
Indexed	1 year, 10 months ago (Oct. 23, 2023, 4:39 a.m.)
Issued	45 years ago (Aug. 1, 1980)
Published	45 years ago (Aug. 1, 1980)
Published Online	19 years, 6 months ago (Feb. 9, 2006)
Published Print	45 years ago (Aug. 1, 1980)

Funders 0

None

BibTeX

@article{Haberlandt_1980, title={CNDO/2 Calculations of α‐Quartz Electronic Properties of the Perfect Cluster and EPR Parameters of the O−; Vacancy}, volume={100}, ISSN={1521-3951}, url={http://dx.doi.org/10.1002/pssb.2221000215}, DOI={10.1002/pssb.2221000215}, number={2}, journal={physica status solidi (b)}, publisher={Wiley}, author={Haberlandt, H. and Ritschl, F.}, year={1980}, month=aug, pages={503–508} }

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