A theoretical study of the bonding in trivalent americium complexes
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/139585
- author
- Vetere, V ; Roos, Björn LU ; Maldivi, P and Adamo, C
- organization
- publishing date
- 2004
- 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
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
- id
- 714c7bfb-2b9f-498a-b7e5-2200f73d15de (old id 139585)
- date added to LUP
- 2016-04-01 16:42:59
- date last changed
- 2023-01-05 01:45:06
@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}},
doi = {{10.1016/j.cplett.2004.08.090}},
volume = {{396}},
year = {{2004}},
}