DOI: 10.1063/1.451958. Theoretical study of a Cu+ ion impurity in a NaF host

Theoretical study of a Cu+ ion impurity in a NaF host

10.1063/1.451958

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The Cu+ ion impurity in a NaF host has been modeled using a finite cluster of ions to represent the crystal lattice. Several approximations to the lattice potential in the region of the cluster were compared to the exact Madelung potential. The error in the calculated nearest-neighbor distance for the pure host was found to be proportional to the error in the lattice potential. Hartree–Fock calculations were carried out for the ground 1A1g and excited 1,3Eg and 1,3T2g states of the NaF:Cu+ system. The resulting energy level structure was compared to the experimental spectra. The symmetric-stretch potential energy curve, vibrational frequencies, and Franck–Condon factors were calculated for the 1A1g and 1,3T2g states. Using a single configuration coordinate model and a semiempirical spin–orbit coupling scheme, the relative intensities and bandwidths were calculated for absorption to the 1,3T2g states and compared to experiment.

Bibliography

Winter, N. W., Pitzer, R. M., & Temple, D. K. (1987). Theoretical study of a Cu+ ion impurity in a NaF host. The Journal of Chemical Physics, 86(6), 3549â3556.

Authors 3

N. W. Winter (first)
R. M. Pitzer (additional)
D. K. Temple (additional)

References 26 Referenced 152

10.1103/PhysRev.130.517 / Phys. Rev. (1963)
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10.1103/PhysRevB.5.4291 / Phys. Rev. B (1972)
{'key': '2024021004414326600_r6'}
10.1103/PhysRevB.33.1353 / Phys. Rev. B (1986)
10.1063/1.444514 / J. Chem. Phys. (1983)
{'key': '2024021004414326600_r9'}
10.1063/1.438197 / J. Chem. Phys. (1979)
{'key': '2024021004414326600_r11'}
{'key': '2024021004414326600_r12'}
{'key': '2024021004414326600_r13', 'first-page': '284', 'volume': '82', 'year': '1984', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1984)
{'key': '2024021004414326600_r14', 'first-page': '524', 'volume': '19', 'year': '1918', 'journal-title': 'Phys. Z.'} / Phys. Z. (1918)
{'key': '2024021004414326600_r15', 'first-page': '253', 'volume': '64', 'year': '1921', 'journal-title': 'Ann. Phys.'} / Ann. Phys. (1921)
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10.1016/0009-2614(84)85772-3 / Chem. Phys. Lett. (1984)
{'key': '2024021004414326600_r26'}

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:10 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 1:05 a.m.)
Indexed	1 week, 4 days ago (Aug. 23, 2025, 9:42 p.m.)
Issued	38 years, 5 months ago (March 15, 1987)
Published	38 years, 5 months ago (March 15, 1987)
Published Print	38 years, 5 months ago (March 15, 1987)

Funders 0

None

BibTeX

@article{Winter_1987, title={Theoretical study of a Cu+ ion impurity in a NaF host}, volume={86}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.451958}, DOI={10.1063/1.451958}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Winter, N. W. and Pitzer, R. M. and Temple, D. K.}, year={1987}, month=mar, pages={3549–3556} }

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