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Author Martin, J.M.L.; François, J.P.; Gijbels, R. doi  openurl
  Title Accurate ab initio quartic force fields and thermochemistry of FNO and CINO Type A1 Journal article
  Year (down) 1994 Publication The journal of physical chemistry Abbreviated Journal  
  Volume 98 Issue 44 Pages 11394-11400  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The quartic force fields of FNO and CINO have been computed at the CCSD(T)/cc-pVTZ level. Using an ''augmented'' basis set dramatically improves results for FNO but has no significant effect for CINO. The best computed force field for FNO yields harmonic frequencies and fundamentals in excellent agreement with experiment. Overall, the force fields proposed in the present work are probably the most reliable ones ever published for these molecules. Total atomization energies have been computed using basis sets of spdfg quality: our best estimates are Sigma D-0 = 208.5 +/- 1 and 185.4 +/- 1 kcal/mol for FN0 and CINO, respectively. The computed value for FNO suggests a problem with the established experimental heat of formation. Thermodynamic tables in JANAF style at 100-2000 K are presented for both FNO and CINO.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos A1994PP89400022 Publication Date 2005-03-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3654;1541-5740; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited 21 Open Access  
  Notes Approved no  
  Call Number UA @ lucian @ c:irua:12310 Serial 44  
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