A combined experimental and theoretical study of uranium polyhydrides with new evidence for the large complex UH4(H-2)(6)
(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.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/691610
- author
- Raab, Juraj LU ; Lindh, Roland LU ; Wang, Xuefeng ; Andrews, Lester and Gagliardi, Laura
- organization
- publishing date
- 2007
- 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 (ACS)
- external identifiers
-
- wos:000247966600034
- scopus:34547598847
- ISSN
- 1520-5215
- DOI
- 10.1021/jp0713007
- language
- English
- LU publication?
- yes
- additional info
- 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)
- id
- b8c90a40-2dce-476d-8f61-d6b46e889c8a (old id 691610)
- date added to LUP
- 2016-04-01 15:47:46
- date last changed
- 2023-04-07 15:45:18
@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 (ACS)}}, 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}}, doi = {{10.1021/jp0713007}}, volume = {{111}}, year = {{2007}}, }