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Molecular SCF calculations on the F centre of LiF

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
69
Issue
2
Identifiers
DOI: 10.1016/0009-2614(80)85047-0

Abstract

Abstract A molecular ab initio SCF program has been used to calculate the energy levels of the F centre in LiF using a model crystal potential which includes explicitly the electrons of up to third neighbours to the defect and a truncated point-charge representation of the rest of the lattice. The most complete calculations underestimate the 2S→ 2P excitation energy by 35% and this suggests that the model potential needs to be further extended for this technique to be successful.

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