DOI: 10.1063/1.445971. Effects of a partial relaxation of the crystal lattice on the calculation of the electronic structure of CrF3−6 in ‘‘isolated-cluster’’ and ‘‘shared-cluster’’ crystals

Effects of a partial relaxation of the crystal lattice on the calculation of the electronic structure of CrF3−6 in ‘‘isolated-cluster’’ and ‘‘shared-cluster’’ crystals

10.1063/1.445971

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The electronic structure of the CrF3−6 in isolated-cluster crystals (K2NaCrF6, Rb2NaCrF6, Rb2KCrF6, and Cs2KCrF6) and in the shared-cluster system CrF3 has been calculated in terms of an open-shell Hartree–Fock–Roothaan SCF methodology which includes the corresponding cluster–lattice interactions. These interactions have been calculated with different models of the crystal lattice. First, a rigid point-charge model has been used to compute the lattice potential. Then, this lattice representation has been partially relaxed in the sense that either the values of the point charges q(Cr), q(F) or the Cr–F internuclear distance or both are allowed to change in order to be consistent with the predictions of the cluster calculation. In CrF3 the relaxation has been limited to the values of the point charges. In the isolated-cluster lattices it is extended to include the lattice value of the Cr–F distance. The results of these calculations have been analyzed with particular attention to the prediction of the equilibrium geometry and the electronic transition 10Dq. The effect of the partial lattice relaxation on these two observables turns out to be rather significative in CrF3 but uniformly small in the isolated-cluster lattices. The values of Re and 10Dq obtained in the best calculation on CrF3 are in very good agreement with the experimental observations.

Bibliography

BarandiarÃ¡n, Z., & Pueyo, L. (1983). Effects of a partial relaxation of the crystal lattice on the calculation of the electronic structure of CrF3â6 in ââisolated-clusterââ and ââshared-clusterââ crystals. The Journal of Chemical Physics, 79(4), 1926â1932.

Authors 2

Z. Barandiarán (first)
L. Pueyo (additional)

References 18 Referenced 19

10.1103/PhysRev.176.688 / Phys. Rev. (1968)
10.1103/PhysRev.180.385 / Phys. Rev. (1969)
10.1103/PhysRevB.5.4291 / Phys. Rev. B (1972)
10.1063/1.435357 / J. Chem. Phys. (1977)
10.1143/JPSJ.49.1183 / J. Phys. Soc. Jpn. (1980)
10.1007/BF00526451 / Theor. Chim. Acta (1970)
10.1007/BF00526063 / Theor. Chim. Acta (1968)
10.1063/1.445303 / J. Chem. Phys. (1983)
10.1103/PhysRevB.4.1721 / Phys. Rev. B (1971)
10.1002/zaac.19723910205 / Z. Anorg. Allg. Chem. (1972)
10.1016/0022-1902(61)80299-6 / Inorg. Nucl. Chem. (1961)
10.1063/1.1674870 / J. Chem. Phys. (1971)
10.1107/S0365110X60001230 / Acta Crystallogr. (1960)
10.1063/1.1732237 / J. Chem. Phys. (1961)
{'key': '2024020923530496200_r11a', 'first-page': '193', 'volume': '37', 'year': '1962', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1962)
10.1063/1.1734388 / J. Chem. Phys. (1963)
10.1063/1.1734388 / J. Chem. Phys. (1963)
{'key': '2024020923530496200_r12'}

Dates

Type	When
Created	22 years, 6 months ago (Feb. 28, 2003, 12:03 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 8:19 p.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 10 p.m.)
Issued	42 years ago (Aug. 15, 1983)
Published	42 years ago (Aug. 15, 1983)
Published Print	42 years ago (Aug. 15, 1983)

Funders 0

None

BibTeX

@article{Barandiar_n_1983, title={Effects of a partial relaxation of the crystal lattice on the calculation of the electronic structure of CrF3−6 in ‘“isolated-cluster”’ and ‘“shared-cluster”’ crystals}, volume={79}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.445971}, DOI={10.1063/1.445971}, number={4}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Barandiarán, Z. and Pueyo, L.}, year={1983}, month=aug, pages={1926–1932} }

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