Covalent vs Electrostatic Interactions in Rare Earth Systems: A Comparative Study of U(III), U(IV), and U(V) and Nd(III) Bonding Properties by DFT and CAS-PT2 Approaches (dagger).
(2009) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 113(52). p.14760-14765- Abstract
- A description of the electronic structure of F(3)UCO, F(3)NdCO, F(4)UCO, and F(5)UCO has been obtained by Complete Active Space second-order perturbation theory CASPT2 calculations using a relativistic effective core potential. These multiconfigurational calculations have been compared to the DFT description combined with a quasi-relativistic ZORA scalar approach. Geometries have been optimized for both levels of calculations and frequencies computed in the DFT formalism. The bonding properties of U(III) have been compared to those of Nd(III) and of higher oxidation states of U(IV,V). Both methodologies are consistent and show a decrease of the covalent character of the U-CO bonding with a higher oxidation state, U(IV) or U(V), as well as... (More)
- A description of the electronic structure of F(3)UCO, F(3)NdCO, F(4)UCO, and F(5)UCO has been obtained by Complete Active Space second-order perturbation theory CASPT2 calculations using a relativistic effective core potential. These multiconfigurational calculations have been compared to the DFT description combined with a quasi-relativistic ZORA scalar approach. Geometries have been optimized for both levels of calculations and frequencies computed in the DFT formalism. The bonding properties of U(III) have been compared to those of Nd(III) and of higher oxidation states of U(IV,V). Both methodologies are consistent and show a decrease of the covalent character of the U-CO bonding with a higher oxidation state, U(IV) or U(V), as well as its absence for for the isoelectronic Nd(III) species. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1512225
- author
- Vetere, Valentina ; Maldivi, Pascale ; Roos, Björn LU and Adamo, Carlo
- organization
- publishing date
- 2009
- type
- Contribution to journal
- publication status
- published
- subject
- in
- The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
- volume
- 113
- issue
- 52
- pages
- 14760 - 14765
- publisher
- The American Chemical Society (ACS)
- external identifiers
-
- wos:000273263700073
- pmid:19891466
- scopus:73949085748
- ISSN
- 1520-5215
- DOI
- 10.1021/jp904889w
- 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
- aea1c675-a599-44f3-a636-7a6aeebd6d7f (old id 1512225)
- date added to LUP
- 2016-04-01 12:09:57
- date last changed
- 2023-01-10 23:57:03
@article{aea1c675-a599-44f3-a636-7a6aeebd6d7f,
abstract = {{A description of the electronic structure of F(3)UCO, F(3)NdCO, F(4)UCO, and F(5)UCO has been obtained by Complete Active Space second-order perturbation theory CASPT2 calculations using a relativistic effective core potential. These multiconfigurational calculations have been compared to the DFT description combined with a quasi-relativistic ZORA scalar approach. Geometries have been optimized for both levels of calculations and frequencies computed in the DFT formalism. The bonding properties of U(III) have been compared to those of Nd(III) and of higher oxidation states of U(IV,V). Both methodologies are consistent and show a decrease of the covalent character of the U-CO bonding with a higher oxidation state, U(IV) or U(V), as well as its absence for for the isoelectronic Nd(III) species.}},
author = {{Vetere, Valentina and Maldivi, Pascale and Roos, Björn and Adamo, Carlo}},
issn = {{1520-5215}},
language = {{eng}},
number = {{52}},
pages = {{14760--14765}},
publisher = {{The American Chemical Society (ACS)}},
series = {{The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory}},
title = {{Covalent vs Electrostatic Interactions in Rare Earth Systems: A Comparative Study of U(III), U(IV), and U(V) and Nd(III) Bonding Properties by DFT and CAS-PT2 Approaches (dagger).}},
url = {{http://dx.doi.org/10.1021/jp904889w}},
doi = {{10.1021/jp904889w}},
volume = {{113}},
year = {{2009}},
}