A very short uranium-uranium bond: The predicted metastable U-2(2+)

L Gagliardi; P Pyykko; Björn Roos

doi:10.1039/b505593h

A very short uranium-uranium bond: The predicted metastable U-2(2+)

L Gagliardi, P Pyykko, Björn Roos

Computational Chemistry

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

Abstract

Quantum chemical calculations, based on multiconfigurational wave functions and including relativistic effects, show that the U-2(2+) system has a large number of low-lying electronic states with S of 0 to 2 and Lambda ranging from zero to ten. These states share a very small bond length of about 2.30 angstrom, compared to 2.43 angstrom in neutral U-2. The Coulomb explosion to 2 U+ lowers the energy by only 1.6 eV and is separated by a broad barrier.

Original language	English
Pages (from-to)	2415-2417
Journal	Physical Chemistry Chemical Physics
Volume	7
Issue number	12
DOIs	https://doi.org/10.1039/b505593h
Publication status	Published - 2005

Bibliographical note

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)

Subject classification (UKÄ)

Theoretical Chemistry (including Computational Chemistry)

Access to Document

10.1039/b505593h

Cite this

@article{b33d5e27ac0c4cdc90bcd5361d783c5b,

title = "A very short uranium-uranium bond: The predicted metastable U-2(2+)",

abstract = "Quantum chemical calculations, based on multiconfigurational wave functions and including relativistic effects, show that the U-2(2+) system has a large number of low-lying electronic states with S of 0 to 2 and Lambda ranging from zero to ten. These states share a very small bond length of about 2.30 angstrom, compared to 2.43 angstrom in neutral U-2. The Coulomb explosion to 2 U+ lowers the energy by only 1.6 eV and is separated by a broad barrier.",

author = "L Gagliardi and P Pyykko and Bj{\"o}rn Roos",

note = "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)",

year = "2005",

doi = "10.1039/b505593h",

language = "English",

volume = "7",

pages = "2415--2417",

journal = "Physical Chemistry Chemical Physics",

issn = "1463-9084",

publisher = "Royal Society of Chemistry",

number = "12",

}

TY - JOUR

T1 - A very short uranium-uranium bond: The predicted metastable U-2(2+)

AU - Gagliardi, L

AU - Pyykko, P

AU - Roos, Björn

N1 - 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)

PY - 2005

Y1 - 2005

N2 - Quantum chemical calculations, based on multiconfigurational wave functions and including relativistic effects, show that the U-2(2+) system has a large number of low-lying electronic states with S of 0 to 2 and Lambda ranging from zero to ten. These states share a very small bond length of about 2.30 angstrom, compared to 2.43 angstrom in neutral U-2. The Coulomb explosion to 2 U+ lowers the energy by only 1.6 eV and is separated by a broad barrier.

AB - Quantum chemical calculations, based on multiconfigurational wave functions and including relativistic effects, show that the U-2(2+) system has a large number of low-lying electronic states with S of 0 to 2 and Lambda ranging from zero to ten. These states share a very small bond length of about 2.30 angstrom, compared to 2.43 angstrom in neutral U-2. The Coulomb explosion to 2 U+ lowers the energy by only 1.6 eV and is separated by a broad barrier.

U2 - 10.1039/b505593h

DO - 10.1039/b505593h

M3 - Article

SN - 1463-9084

VL - 7

SP - 2415

EP - 2417

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 12

ER -

A very short uranium-uranium bond: The predicted metastable U-2(2+)

Abstract

Bibliographical note

Subject classification (UKÄ)

Access to Document

Fingerprint

Cite this