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Author Martin, J.M.L.; Francois; Gijbels, R. doi  openurl
  Title The anharmonic-force field of thioformaldehyde, h2cs, by ab-initio methods Type A1 Journal article
  Year 1994 Publication Journal of molecular spectroscopy Abbreviated Journal J Mol Spectrosc  
  Volume 168 Issue 2 Pages 363-373  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  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.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos (up) A1994PU60800015 Publication Date 2002-10-07  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-2852; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.482 Times cited 18 Open Access  
  Notes Approved PHYSICS, APPLIED 47/145 Q2 #  
  Call Number UA @ lucian @ c:irua:95414 Serial 3570  
Permanent link to this record
 

 
Author Martin, J.M.L.; El-Yazal, J.; François, J.P.; Gijbels, R. doi  openurl
  Title Structures and thermochemistry of B3N3 and B4N4 Type A1 Journal article
  Year 1995 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 232 Issue Pages 289-294  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos (up) A1995QC33700018 Publication Date 2002-07-26  
  Series Editor Series Title Abbreviated Series Title  
  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 35 Open Access  
  Notes Approved PHYSICS, APPLIED 28/145 Q1 #  
  Call Number UA @ lucian @ c:irua:12278 Serial 3320  
Permanent link to this record
 

 
Author Martin, J.M.L.; François, J.P.; Gijbels, R. doi  openurl
  Title Accurate ab initio quartic force fields for the sulfur compounds H2S, CS2, OCS and CS Type A1 Journal article
  Year 1995 Publication Journal of molecular spectroscopy Abbreviated Journal J Mol Spectrosc  
  Volume 169 Issue Pages 445-457  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos (up) A1995QD98400014 Publication Date 2002-09-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-2852; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.482 Times cited 37 Open Access  
  Notes Approved no  
  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. doi  openurl
  Title The structure and energetics of B3N2, B2N3, and BN4: symmetry breaking effects in B3N2 Type A1 Journal article
  Year 1995 Publication Molecular physics Abbreviated Journal Mol Phys  
  Volume 85 Issue Pages 527-537  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication London Editor  
  Language Wos (up) A1995RM01600007 Publication Date 2006-04-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0026-8976;1362-3028; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.72 Times cited 19 Open Access  
  Notes Approved  
  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. pdf  doi
openurl 
  Title Ab initio study of the X2\Sigma+ and A 2\Pi states of the SiN radical Type A1 Journal article
  Year 1996 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 252 Issue 5/6 Pages 398-404  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  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.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos (up) A1996UJ45000017 Publication Date 2003-05-12  
  Series Editor Series Title Abbreviated Series Title  
  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 28 Open Access  
  Notes Approved no  
  Call Number UA @ lucian @ c:irua:12328 Serial 40  
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