Quantum-chemical study of the optical properties of MgO surface hydroxy groups |
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Authors: | E. P. Smirnov and A. A. Tsyganenko |
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Affiliation: | (1) Institute of Physics, State University, Leningrad, USSR |
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Abstract: | Cluster models of MgO surface OH groups have been studied by the semi-empirical CNDO method. The calculated stretching vibration frequencies of OH bonds and localized electron excitation energies on the OH-groups are shown to depend on the oxygen atom coordination.
OH- MgO. , OH- , OH-, . |
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