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A theoretical study of the bonding in trivalent americium complexes

Vetere, V; Roos, Björn LU ; Maldivi, P and Adamo, C (2004) In Chemical Physics Letters 396(4-6). p.452-457
Abstract
An account of the electronic structure of AmF3 and AmCl3 has been obtained by Complete Active Space calculations (CASSCF and CASPT2) using either a scalar Douglas-Kroll-Hess Hamiltonian or a relativistic effective core potential. It has been compared to the description obtained by density functional theory (DFT) methods combined with a quasi-relativistic ZORA approach, either in the scalar or two-component approach. Optimised geometries of the ground and first excited states ((7)A(1) and (7)A(2) in C-3v Symmetry) given by both methodologies are similar, which let us conclude that monoconfigurational DFT methods are reliable tools at least for the geometrical and bonding analysis of Am(III) complexes. (C) 2004 Elsevier B.V. All rights... (More)
An account of the electronic structure of AmF3 and AmCl3 has been obtained by Complete Active Space calculations (CASSCF and CASPT2) using either a scalar Douglas-Kroll-Hess Hamiltonian or a relativistic effective core potential. It has been compared to the description obtained by density functional theory (DFT) methods combined with a quasi-relativistic ZORA approach, either in the scalar or two-component approach. Optimised geometries of the ground and first excited states ((7)A(1) and (7)A(2) in C-3v Symmetry) given by both methodologies are similar, which let us conclude that monoconfigurational DFT methods are reliable tools at least for the geometrical and bonding analysis of Am(III) complexes. (C) 2004 Elsevier B.V. All rights reserved. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Chemical Physics Letters
volume
396
issue
4-6
pages
452 - 457
publisher
Elsevier
external identifiers
  • wos:000224190800041
  • scopus:7444231613
ISSN
0009-2614
DOI
10.1016/j.cplett.2004.08.090
language
English
LU publication?
yes
id
714c7bfb-2b9f-498a-b7e5-2200f73d15de (old id 139585)
date added to LUP
2007-07-17 14:17:15
date last changed
2017-01-22 04:09:17
@article{714c7bfb-2b9f-498a-b7e5-2200f73d15de,
  abstract     = {An account of the electronic structure of AmF3 and AmCl3 has been obtained by Complete Active Space calculations (CASSCF and CASPT2) using either a scalar Douglas-Kroll-Hess Hamiltonian or a relativistic effective core potential. It has been compared to the description obtained by density functional theory (DFT) methods combined with a quasi-relativistic ZORA approach, either in the scalar or two-component approach. Optimised geometries of the ground and first excited states ((7)A(1) and (7)A(2) in C-3v Symmetry) given by both methodologies are similar, which let us conclude that monoconfigurational DFT methods are reliable tools at least for the geometrical and bonding analysis of Am(III) complexes. (C) 2004 Elsevier B.V. All rights reserved.},
  author       = {Vetere, V and Roos, Björn and Maldivi, P and Adamo, C},
  issn         = {0009-2614},
  language     = {eng},
  number       = {4-6},
  pages        = {452--457},
  publisher    = {Elsevier},
  series       = {Chemical Physics Letters},
  title        = {A theoretical study of the bonding in trivalent americium complexes},
  url          = {http://dx.doi.org/10.1016/j.cplett.2004.08.090},
  volume       = {396},
  year         = {2004},
}