Records |
Author |
Martin, J.M.L.; Taylor, P.R.; François, J.P.; Gijbels, R. |
Title |
Ab initio study of the spectroscopy, kinetics, and thermochemistry of the C2N and CN2 molecules |
Type |
A1 Journal article |
Year |
1994 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
226 |
Issue |
5/6 |
Pages |
475-483 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract ![sorted by Abstract field, descending order (down)](img/sort_desc.gif) |
Several structures and electronic states of the C2N and CN2 molecules have been studied using complete active space SCF (CASSCF), multireference configuration interaction (MRCI), and coupled cluster (CCSD(T)) methods. Both molecules are very stable. Our best computed total atomization energies SIGMAD(e) are 288.6 +/- 2 kcal/mol for CN2, and 294.1 +/- 2 kcal/mol for C2N. The CNC and CCN structures for C2N are nearly isoenergetic. CNN(3PI) lies about 30 kcal/mol above NCN(3PI(g)), but has a high barrier towards interconversion and is therefore observed experimentally. Computed harmonic frequencies for CNN are sensitive to the correlation treatment: they are reproduced well using multireference methods as well as the CCSD(T) method. High spin contamination has a detrimental effect on computed harmonic frequencies at the CCSD(T) level. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
A1994PE00500008 |
Publication Date |
2002-07-25 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.897 |
Times cited |
46 |
Open Access |
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Notes |
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Approved |
no |
Call Number |
UA @ lucian @ c:irua:10256 |
Serial |
37 |
Permanent link to this record |
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Author |
Kips, R.; Pidduck, A.J.; Houlton, M.R.; Leenaers, A.; Mace, J.D.; Marie, O.; Pointurier, F.; Stefaniak, E.A.; Taylor, P.D.P.; van den Berghe, S.; van Espen, P.; Van Grieken, R.; Wellum, R. |
Title |
Determination of fluorine in uranium oxyfluoride particles as an indicator of particle age |
Type |
A1 Journal article |
Year |
2009 |
Publication |
Spectrochimica acta: part B : atomic spectroscopy |
Abbreviated Journal |
|
Volume |
64 |
Issue |
3 |
Pages |
199-207 |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Chemometrics (Mitac 3) |
Abstract ![sorted by Abstract field, descending order (down)](img/sort_desc.gif) |
As swipe samples from enrichment activities typically contain uranium particles with a detectable amount of fluorine, the question was raised whether the analysis of fluorine in particles could complement the information on the uranium isotope ratios. For this, uranium oxyfluoride particles were prepared from the controlled hydrolysis of uranium hexafluoride (UF6). The relative amount of fluorine was characterized by scanning electron microscopy combined with energy-dispersive X-ray spectrometry (SEM-EDX), as well as ion-microprobe secondary ion mass spectrometry (IM-SIMS). Of particular interest was the assessment of the reduction of the amount of fluorine over time, and after exposure to UV-light and high temperatures. Micro-Raman spectrometry (MRS) was applied to look for differences in molecular structure between these various sample types. Both SEM-EDX and IM-SIMS showed a general reduction of the fluorine-to-uranium ratio after 12 years of storage. The exposure to UV-light and high temperatures was found to have accelerated the loss of fluorine. A distinct peak at 865 cm− 1 Raman shift was detected for the majority of particles analyzed by MRS. For the particles that were heat-treated, the Raman spectra were similar to the spectrum of U3O8. Although often large variations were observed between particles from the same sample, the three particle measurement techniques (IM-SIMS, SEM-EDX and MRS) showed some consistent trends. They therefore appear promising in terms of the ability to place bounds on particle age, as well as shedding light on the complex processes involved in UO2F2 particle ageing. |
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Wos |
000265755600002 |
Publication Date |
2008-12-25 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0584-8547; 1873-3565 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
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Open Access |
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Notes |
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Approved |
no |
Call Number |
UA @ admin @ c:irua:77057 |
Serial |
7780 |
Permanent link to this record |
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Author |
Martin, J.M.L.; Taylor, P.R.; François, J.P.; Gijbels, R. |
Title |
Ab initio study of the spectroscopy, kinetics, and thermochemistry of the BN2 molecule |
Type |
A1 Journal article |
Year |
1994 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
222 |
Issue |
|
Pages |
517-523 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract ![sorted by Abstract field, descending order (down)](img/sort_desc.gif) |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
A1994NN02600016 |
Publication Date |
2002-07-25 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0009-2614; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.897 |
Times cited |
14 |
Open Access |
|
Notes |
|
Approved |
no |
Call Number |
UA @ lucian @ c:irua:10255 |
Serial |
36 |
Permanent link to this record |
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Author |
Taylor, P.R.; Martin, J.M.L.; François, J.P.; Gijbels, R. |
Title |
An ab initio study of the C3+ cation using multireference methods |
Type |
A1 Journal article |
Year |
1991 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
Volume |
95 |
Issue |
|
Pages |
6530-6534 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract ![sorted by Abstract field, descending order (down)](img/sort_desc.gif) |
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Place of Publication |
New York, N.Y. |
Editor |
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Wos |
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Publication Date |
0000-00-00 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606 |
ISBN |
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Additional Links |
UA library record |
Impact Factor |
2.952 |
Times cited |
|
Open Access |
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Notes |
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Approved |
no |
Call Number |
UA @ lucian @ c:irua:720 |
Serial |
39 |
Permanent link to this record |
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Author |
Held, A.; Taylor, P.; Ingelbrecht, C.; de Bièvre, P.; Broekaert, J.; van Straaten, M.; Gijbels, R. |
Title |
Determination of scandium in high-purity titanium using inductively coupled plasma mass spectrometry and glow discharge mass spectrometry as part of its certification as a reference material |
Type |
A1 Journal article |
Year |
1995 |
Publication |
Journal of analytical atomic spectrometry |
Abbreviated Journal |
J Anal Atom Spectrom |
Volume |
10 |
Issue |
|
Pages |
849-852 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract ![sorted by Abstract field, descending order (down)](img/sort_desc.gif) |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
A1995TB75500024 |
Publication Date |
2004-04-20 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0267-9477;1364-5544; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.466 |
Times cited |
6 |
Open Access |
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Notes |
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Approved |
no |
Call Number |
UA @ lucian @ c:irua:12265 |
Serial |
671 |
Permanent link to this record |
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Author |
Graham, B.; Guyon, P.; Maenhaut, W.; Taylor, P.E.; Ebert, M.; Matthias-Maser, S.; Mayol-Bracero, O.L.; Godoi, R.H.M.; Artaxo, P.; Meixner, F.X.; Lima Moura, M.A.; d'Almeida Rocha, C.H.E.; Van Grieken, R.; Glovsky, M.M.; Flagan, R.C.; Andreae, M.O. |
Title |
Composition and diurnal variability of the natural Amazonian aerosol |
Type |
A1 Journal article |
Year |
2003 |
Publication |
Journal of geophysical research |
Abbreviated Journal |
|
Volume |
24 |
Issue |
4765 |
Pages |
5,1-16 |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
Abstract ![sorted by Abstract field, descending order (down)](img/sort_desc.gif) |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000187858400009 |
Publication Date |
2003-12-17 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0148-0227; 2156-2202; 0022-1406; 0196-6928; 0196-6936; 0885-3401; 8755-8556; 0196-2256; 0747-7309; 1 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
Call Number |
UA @ admin @ c:irua:43523 |
Serial |
7700 |
Permanent link to this record |