Issue 13, 2011
From the journal:

Physical Chemistry Chemical Physics

Electronic spectroscopy of UO22+, NUO+ and NUN: an evaluation of time-dependent density functional theory for actinides

Paweł Tecmer,a   André Severo Pereira Gomes,b   Ulf Ekströma  and  Lucas Visscher*a  

* Corresponding authors

a Amsterdam Center for Multiscale Modeling, Department of Theoretical Chemistry, Faculty of Sciences, VU University Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, Netherlands
E-mail: visscher@few.vu.nl

b Université de Lille 1 (Sciences et Technologies), Laboratoire PhLAM, CNRS UMR 8523, CNRS FR 2416, Bât P5, F-59655 Villeneuve d'Ascq Cedex, France

Abstract

The performance of the time-dependent density functional theory (TDDFT) approach has been evaluated for the electronic spectrum of the UO22+, 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.

Graphical abstract: Electronic spectroscopy of UO22+, NUO+ and NUN: an evaluation of time-dependent density functional theory for actinides

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Article information

DOI
https://doi.org/10.1039/C0CP02534H
Article type
Paper
Submitted
15 Nov 2010
Accepted
01 Feb 2011
First published
26 Feb 2011

Phys. Chem. Chem. Phys., 2011,13, 6249-6259

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Electronic spectroscopy of UO22+, NUO+ and NUN: an evaluation of time-dependent density functional theory for actinides

P. Tecmer, A. S. P. Gomes, U. Ekström and L. Visscher, Phys. Chem. Chem. Phys., 2011, 13, 6249 DOI: 10.1039/C0CP02534H

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