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Author |
Martin, J.M.L.; Francois; Gijbels, R. |
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Title |
The anharmonic-force field of thioformaldehyde, h2cs, by ab-initio methods |
Type |
A1 Journal article |
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Year |
1994 |
Publication |
Journal of molecular spectroscopy |
Abbreviated Journal |
J Mol Spectrosc |
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Volume |
168 |
Issue |
2 |
Pages |
363-373 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The quartic force field of thioformaldehyde has been calculated ab initio using large basis sets and augmented coupled cluster methods. Calculated fundamentals are in excellent agreement with experiment, as is the most important Coriolis coupling constant. Computed values for the anharmonicity, rovibrational coupling, and centrifugal distortion constants of the four isotopomers (H2CS)-S-32, (H2CS)-S-34, (HDCS)-S-32, and (D2CS)-S-32 have been reported. Predictions have been made for all vibrational transitions from the ground state to excited states with at most two quanta for these isotopomers, both using second-order perturbation theory corrected for Darling-Dennison resonance and using vibrational SCF-CI calculations. For (D2CS)-S-32, perturbation theory performs quite well; for the other isotopomers, performance is poorer for states involving excitation of the out-of-plane bend and, for the (H2CS)-S-32 and (H2CS)-S-34 isotopomers, also for the antisymmetric bend that is in severe Coriolis resonance with it. A possible explanation has been suggested. (C) 1994 Academic Press, Inc. |
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Place of Publication |
New York, N.Y. |
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Wos  |
A1994PU60800015 |
Publication Date |
2002-10-07 |
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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 |
0022-2852; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.482 |
Times cited |
18 |
Open Access |
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Notes |
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Approved |
PHYSICS, APPLIED 47/145 Q2 # |
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Call Number |
UA @ lucian @ c:irua:95414 |
Serial |
3570 |
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Author |
Martin, J.M.L.; El-Yazal, J.; François, J.P.; Gijbels, R. |
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Title |
Structures and thermochemistry of B3N3 and B4N4 |
Type |
A1 Journal article |
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Year |
1995 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
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Volume |
232 |
Issue |
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Pages |
289-294 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
A1995QC33700018 |
Publication Date |
2002-07-26 |
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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 |
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Impact Factor |
1.897 |
Times cited |
35 |
Open Access |
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Notes |
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Approved |
PHYSICS, APPLIED 28/145 Q1 # |
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Call Number |
UA @ lucian @ c:irua:12278 |
Serial |
3320 |
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Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
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Title |
Accurate ab initio quartic force fields for the sulfur compounds H2S, CS2, OCS and CS |
Type |
A1 Journal article |
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Year |
1995 |
Publication |
Journal of molecular spectroscopy |
Abbreviated Journal |
J Mol Spectrosc |
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Volume |
169 |
Issue |
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Pages |
445-457 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Publisher |
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Place of Publication |
New York, N.Y. |
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Wos |
A1995QD98400014 |
Publication Date |
2002-09-18 |
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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 |
0022-2852; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.482 |
Times cited |
37 |
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:12277 |
Serial |
45 |
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Author |
Martin, J.M.L.; El-Yazal, J.; François, J.P.; Gijbels, R. |
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Title |
The structure and energetics of B3N2, B2N3, and BN4: symmetry breaking effects in B3N2 |
Type |
A1 Journal article |
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Year |
1995 |
Publication |
Molecular physics |
Abbreviated Journal |
Mol Phys |
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Volume |
85 |
Issue |
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Pages |
527-537 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
A1995RM01600007 |
Publication Date |
2006-04-28 |
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Series Editor |
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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 |
0026-8976;1362-3028; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.72 |
Times cited |
19 |
Open Access |
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Notes |
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Approved |
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Call Number |
UA @ lucian @ c:irua:12279 |
Serial |
3276 |
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Author |
Cai, Z.L.; Martin, J.M.L.; François, J.P.; Gijbels, R. |
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Title |
Ab initio study of the X2\Sigma+ and A 2\Pi states of the SiN radical |
Type |
A1 Journal article |
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Year |
1996 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
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Volume |
252 |
Issue |
5/6 |
Pages |
398-404 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The equilibrium bond length, harmonic frequency, first and second order anharmonicity constants, rotational and centrifugal distortion constants, as well as the rotation-vibrational and centrifugal coupling constants for the ground X(2) Sigma(+) and first excited A(2) Pi states of the SiN radical have been calculated at the complete active space SCF (CASSCF), multireference CI (MRCI) and coupled cluster (CCSD(T)) levels using Dunning's correlation-consistent basis sets. The excitation energy of the A(2) Pi State has also been computed at these theoretical levels. Dipole moments of SiN in the X(2) Sigma(+) and A(2) Pi states are given. Our study shows that core correlation must be considered in order to obtain satisfactory accuracy for the spectroscopic constants. |
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Corporate Author |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
A1996UJ45000017 |
Publication Date |
2003-05-12 |
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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 |
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Impact Factor |
1.897 |
Times cited |
28 |
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:12328 |
Serial |
40 |
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