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A combined experimental and theoretical study of uranium polyhydrides with new evidence for the large complex UH4(H-2)(6)

Raab, Juraj LU ; Lindh, Roland LU ; Wang, Xuefeng; Andrews, Lester and Gagliardi, Laura (2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(28). p.6383-6387
Abstract
Several monouranium and diuranium polyhydride molecules were investigated using quantum chemical methods. The infrared spectra of uranium and hydrogen reaction products in condensed neon and pure hydrogen were measured and compared with previous argon matrix frequencies. The calculated molecular structures and vibrational frequencies were used to identify the species present in the matrix. Major new absorptions were observed and compared with the previous argon matrix study. Spectroscopic evidence was obtained for the novel complex, UH4(H-2)(6), which has potential interest as a metal hydride with a large number of hydrogen atoms bound to uranium. Our calculations show that the series of complexes UH4(H-2)(1,2,4,6) are stable.
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
volume
111
issue
28
pages
6383 - 6387
publisher
The American Chemical Society
external identifiers
  • wos:000247966600034
  • scopus:34547598847
ISSN
1520-5215
DOI
10.1021/jp0713007
language
English
LU publication?
yes
id
b8c90a40-2dce-476d-8f61-d6b46e889c8a (old id 691610)
date added to LUP
2007-12-20 08:22:10
date last changed
2017-08-27 05:13:24
@article{b8c90a40-2dce-476d-8f61-d6b46e889c8a,
  abstract     = {Several monouranium and diuranium polyhydride molecules were investigated using quantum chemical methods. The infrared spectra of uranium and hydrogen reaction products in condensed neon and pure hydrogen were measured and compared with previous argon matrix frequencies. The calculated molecular structures and vibrational frequencies were used to identify the species present in the matrix. Major new absorptions were observed and compared with the previous argon matrix study. Spectroscopic evidence was obtained for the novel complex, UH4(H-2)(6), which has potential interest as a metal hydride with a large number of hydrogen atoms bound to uranium. Our calculations show that the series of complexes UH4(H-2)(1,2,4,6) are stable.},
  author       = {Raab, Juraj and Lindh, Roland and Wang, Xuefeng and Andrews, Lester and Gagliardi, Laura},
  issn         = {1520-5215},
  language     = {eng},
  number       = {28},
  pages        = {6383--6387},
  publisher    = {The American Chemical Society},
  series       = {The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory},
  title        = {A combined experimental and theoretical study of uranium polyhydrides with new evidence for the large complex UH4(H-2)(6)},
  url          = {http://dx.doi.org/10.1021/jp0713007},
  volume       = {111},
  year         = {2007},
}