Should environmental effects be included when performing QTAIM calculations on actinide systems? A comparison of QTAIM metrics for Cs2UO2Cl4, U(Se2PPh2)4 and Np(Se2PPh2)4 in gas phase, COSMO and PEECM

Joseph P.W. Wellington; Andrew Kerridge; Nikolas Kaltsoyannis

doi:10.1016/j.poly.2016.02.048

Should environmental effects be included when performing QTAIM calculations on actinide systems? A comparison of QTAIM metrics for Cs2UO2Cl4, U(Se2PPh2)4 and Np(Se2PPh2)4 in gas phase, COSMO and PEECM

Joseph P.W. Wellington
, Andrew Kerridge
, Nikolas Kaltsoyannis

Lancaster University
University College London (UCL)

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

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Abstract

Quantum Theory of Atoms-in-Molecules bond critical point and delocalisation index metrics are calculated for the actinide-element bonds in Cs2UO2Cl4, U(Se2PPh2)4 and Np(Se2PPh2)4, in gas-phase, continuum solvent (COSMO) and via the periodic electrostatic embedded cluster method. The effects of the environment are seen to be very minor, suggesting that they do not account for the differences previously observed between the experimental and theoretical QTAIM ρb and ∇2ρb for the U–O bonds in Cs2UO2Cl4. With the exception of the local density approximation, there is only a small dependence of the QTAIM metrics on the exchange–correlation functional employed.

Original language	English
Pages (from-to)	57–63
Journal	Polyhedron
Volume	116
Early online date	5 Mar 2016
DOIs	https://doi.org/10.1016/j.poly.2016.02.048
Publication status	Published - 25 Sept 2016

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@article{25ab10d3d8d24b4eb7bbdad99bf9a669,

title = "Should environmental effects be included when performing QTAIM calculations on actinide systems? A comparison of QTAIM metrics for Cs2UO2Cl4, U(Se2PPh2)4 and Np(Se2PPh2)4 in gas phase, COSMO and PEECM",

abstract = "Quantum Theory of Atoms-in-Molecules bond critical point and delocalisation index metrics are calculated for the actinide-element bonds in Cs2UO2Cl4, U(Se2PPh2)4 and Np(Se2PPh2)4, in gas-phase, continuum solvent (COSMO) and via the periodic electrostatic embedded cluster method. The effects of the environment are seen to be very minor, suggesting that they do not account for the differences previously observed between the experimental and theoretical QTAIM ρb and ∇2ρb for the U–O bonds in Cs2UO2Cl4. With the exception of the local density approximation, there is only a small dependence of the QTAIM metrics on the exchange–correlation functional employed.",

author = "Wellington, \{Joseph P.W.\} and Andrew Kerridge and Nikolas Kaltsoyannis",

year = "2016",

month = sep,

day = "25",

doi = "10.1016/j.poly.2016.02.048",

language = "English",

volume = "116",

pages = "57–63",

journal = "Polyhedron",

issn = "0277-5387",

publisher = "Elsevier BV",

}

Should environmental effects be included when performing QTAIM calculations on actinide systems? A comparison of QTAIM metrics for Cs2UO2Cl4, U(Se2PPh2)4 and Np(Se2PPh2)4 in gas phase, COSMO and PEECM. / Wellington, Joseph P.W.; Kerridge, Andrew; Kaltsoyannis, Nikolas.
In: Polyhedron, Vol. 116, 25.09.2016, p. 57–63.

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

TY - JOUR

T1 - Should environmental effects be included when performing QTAIM calculations on actinide systems? A comparison of QTAIM metrics for Cs2UO2Cl4, U(Se2PPh2)4 and Np(Se2PPh2)4 in gas phase, COSMO and PEECM

AU - Wellington, Joseph P.W.

AU - Kerridge, Andrew

AU - Kaltsoyannis, Nikolas

PY - 2016/9/25

Y1 - 2016/9/25

N2 - Quantum Theory of Atoms-in-Molecules bond critical point and delocalisation index metrics are calculated for the actinide-element bonds in Cs2UO2Cl4, U(Se2PPh2)4 and Np(Se2PPh2)4, in gas-phase, continuum solvent (COSMO) and via the periodic electrostatic embedded cluster method. The effects of the environment are seen to be very minor, suggesting that they do not account for the differences previously observed between the experimental and theoretical QTAIM ρb and ∇2ρb for the U–O bonds in Cs2UO2Cl4. With the exception of the local density approximation, there is only a small dependence of the QTAIM metrics on the exchange–correlation functional employed.

AB - Quantum Theory of Atoms-in-Molecules bond critical point and delocalisation index metrics are calculated for the actinide-element bonds in Cs2UO2Cl4, U(Se2PPh2)4 and Np(Se2PPh2)4, in gas-phase, continuum solvent (COSMO) and via the periodic electrostatic embedded cluster method. The effects of the environment are seen to be very minor, suggesting that they do not account for the differences previously observed between the experimental and theoretical QTAIM ρb and ∇2ρb for the U–O bonds in Cs2UO2Cl4. With the exception of the local density approximation, there is only a small dependence of the QTAIM metrics on the exchange–correlation functional employed.

U2 - 10.1016/j.poly.2016.02.048

DO - 10.1016/j.poly.2016.02.048

M3 - Article

SN - 0277-5387

VL - 116

SP - 57

EP - 63

JO - Polyhedron

JF - Polyhedron

ER -

Should environmental effects be included when performing QTAIM calculations on actinide systems? A comparison of QTAIM metrics for Cs2UO2Cl4, U(Se2PPh2)4 and Np(Se2PPh2)4 in gas phase, COSMO and PEECM

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