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A simple approach to the calculation of surface defect energies in transition metals

✍ Scribed by M.C. Desjonquères; D. Spanjaard; B. Piveteau; S. Papadia


Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
766 KB
Volume
87-88
Category
Article
ISSN
0169-4332

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Application of the semiempirical quantum-chemical INDO/ZMO method in computing the slopes of the energy surface of various ions participating in electron-transfer reactions in solution is presented in this paper. The values of slopes obtained from INDO/Z-MO agree with those obtained from the classic