Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test case

A.S.P. Gomes; C.R. Jacob; F. Real; L. Visscher; V. Vallet

doi:10.1039/c3cp52090k

Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test case

A.S.P. Gomes, C.R. Jacob, F. Real, L. Visscher, V. Vallet

Research output: Contribution to Journal › Article › Academic › peer-review

Abstract

In this work we explore the use of frozen density embedding [Gomes et al., Phys. Chem. Chem. Phys., 2008, 10, 5353] as a way to construct models of increasing sophistication for describing the low-lying electronic absorption spectra of UO

Original language	English
Pages (from-to)	15153-15162
Journal	Physical Chemistry Chemical Physics - PCCP
Volume	15
Issue number	36
DOIs	https://doi.org/10.1039/c3cp52090k
Publication status	Published - 2013

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title = "Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test case",

abstract = "In this work we explore the use of frozen density embedding [Gomes et al., Phys. Chem. Chem. Phys., 2008, 10, 5353] as a way to construct models of increasing sophistication for describing the low-lying electronic absorption spectra of UO",

author = "A.S.P. Gomes and C.R. Jacob and F. Real and L. Visscher and V. Vallet",

year = "2013",

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AU - Jacob, C.R.

AU - Real, F.

AU - Visscher, L.

AU - Vallet, V.

PY - 2013

Y1 - 2013

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AB - In this work we explore the use of frozen density embedding [Gomes et al., Phys. Chem. Chem. Phys., 2008, 10, 5353] as a way to construct models of increasing sophistication for describing the low-lying electronic absorption spectra of UO

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DO - 10.1039/c3cp52090k

M3 - Article

SN - 1463-9076

VL - 15

SP - 15153

EP - 15162

JO - Physical Chemistry Chemical Physics - PCCP

JF - Physical Chemistry Chemical Physics - PCCP

IS - 36

ER -

Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test case

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