Electronic spectroscopy of UO2(2+), NUO(+) and NUN: an evaluation of time-dependent density functional theory for actinides |
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Authors: | Tecmer Pawe? Gomes André Severo Pereira Ekström Ulf Visscher Lucas |
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Institution: | Amsterdam Center for Multiscale Modeling, Department of Theoretical Chemistry, Faculty of Sciences, VU University Amsterdam, Amsterdam, Netherlands. |
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Abstract: | The performance of the time-dependent density functional theory (TDDFT) approach has been evaluated for the electronic spectrum of the UO(2)(2+), NUO(+) and NUN molecules. Different exchange-correlation functionals (LDA, PBE, BLYP, B3LYP, PBE0, M06, M06-L, M06-2X, CAM-B3LYP) and the SAOP model potential have been investigated, as has the relative importance of the adiabatic local density approximation (ALDA) to the exchange-correlation kernel. The vertical excitation energies have been compared with reference data obtained using accurate wave-function theory (WFT) methods. |
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