Uranium triatomic compounds XUY (X,Y=C,N,O): A combined multiconfigurational second-order perturbation and density functional study

Laura Gagliardi; Björn O. Roos

doi:10.1016/S0009-2614(00)01218-5

Uranium triatomic compounds XUY (X,Y=C,N,O): A combined multiconfigurational second-order perturbation and density functional study

Laura Gagliardi, Björn O. Roos

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

75 Scopus citations

Abstract

Some uranium (U(VI) and U(V)) triatomic molecules and cations with the general formula XUY (X,Y= C,N,O) and a charge varying from 0 to +2 have been studied using multiconfigurational second-order perturbation theory (CASSCF/CASPT2) and Density Functional Theory (DFT). Geometry optimizations and infrared harmonic frequency calculations have been carried out and a comparison with available experimental data has been performed. This study shows that CASSCF/CASPT2 is capable of handling actinide systems, where multiconfiguratioanl and relativistic effects are essential.

Original language	English (US)
Pages (from-to)	229-234
Number of pages	6
Journal	Chemical Physics Letters
Volume	331
Issue number	2-4
DOIs	https://doi.org/10.1016/S0009-2614(00)01218-5
State	Published - Dec 1 2000

Bibliographical note

Funding Information:
This work was partially supported by Ministero dell'Università e della Ricerca Scientifica, (MURST), and the Swedish Natural Science Research council (NFR). The authors thank Professor Lester Andrews for inspiring the project and for useful discussions.

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title = "Uranium triatomic compounds XUY (X,Y=C,N,O): A combined multiconfigurational second-order perturbation and density functional study",

abstract = "Some uranium (U(VI) and U(V)) triatomic molecules and cations with the general formula XUY (X,Y= C,N,O) and a charge varying from 0 to +2 have been studied using multiconfigurational second-order perturbation theory (CASSCF/CASPT2) and Density Functional Theory (DFT). Geometry optimizations and infrared harmonic frequency calculations have been carried out and a comparison with available experimental data has been performed. This study shows that CASSCF/CASPT2 is capable of handling actinide systems, where multiconfiguratioanl and relativistic effects are essential.",

author = "Laura Gagliardi and Roos, {Bj{\"o}rn O.}",

note = "Funding Information: This work was partially supported by Ministero dell'Universit{\`a} e della Ricerca Scientifica, (MURST), and the Swedish Natural Science Research council (NFR). The authors thank Professor Lester Andrews for inspiring the project and for useful discussions.",

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