On the bonding and the electric field gradient of the uranyl ion
作者： W.A. de Jong , L. Visscher , W.C. Nieuwpoort
DOI: 10.1016/S0166-1280(98)00347-9
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摘要: Molecular properties of the uranyl ion ([UO2](2+)) are studied using both a non-relativistic and relativistic method. Inclusion relativity leads to bond length expansion makes electric field gradient (EFG) at uranium nucleus strongly dependent on U-O distance, The EFG value is found be much larger than value. An analysis wave functions given shows presence so-called 'U(6p) core-hole'. A different ordering valence spinors compared previous work. It confirmed that HOMO has sigma(u) character large U(5f) contribution. (C) 1999 Elsevier Science B.V. All rights reserved.
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