Configuration interaction calculation of the electronic spectra of MgF2:V+2
- 1 July 1988
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 89 (1) , 446-451
- https://doi.org/10.1063/1.455487
Abstract
The ground and excited quartet states of divalent vanadium in a magnesium fluoride host have been determined from Hartree–Fock and configuration-interaction calculations. The potential energy curves for the symmetric stretch of the nearest-neighbor fluoride ions were determined and used to calculate the vibrational energy levels and wave functions. The ground-state absorption bandwidths were calculated from the Franck–Condon overlaps and compared to the experimental low-temperature spectra. The calculated vertical excited-state absorption energies from the first excited state are also found to be in good agreement with recent measurements.Keywords
This publication has 11 references indexed in Scilit:
- Excited-state absorption spectra of in andPhysical Review B, 1988
- Hartree–Fock calculation of the electronic structure of a Cu+ impurity in NaClThe Journal of Chemical Physics, 1987
- Theoretical study of a Cu+ ion impurity in a NaF hostThe Journal of Chemical Physics, 1987
- A b i n i t i o relativistic effective potentials with spin-orbit operators. II. K through KrThe Journal of Chemical Physics, 1986
- A b i n i t i o studies of the electronic structrue of UF6, UF6+, and UF−6 using relativistic effective core potentialsThe Journal of Chemical Physics, 1979
- A b i n i t i o effective core potentials: Reduction of all-electron molecular structure calculations to calculations involving only valence electronsThe Journal of Chemical Physics, 1976
- Optical and Microwave Studies of Divalent Vanadium in Octahedral Fluoride CoordinationThe Journal of Chemical Physics, 1971
- Phonon-Terminated Coherent Emission from V2+ Ions in MgF2Journal of Applied Physics, 1967
- Phonon-Terminated Optical MasersPhysical Review B, 1966
- Paramagnetic resonance in dilute iron group fluorides. I. Fluorine hyperfine structureProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1956