Theoretical Calculations of Thermodynamic Properties of Small Halogen-Containing Molecules: Assessment of Reliability

Arthur Finch and John P.B. Sandall*
Department of Chemistry, Royal Holloway and Bedford New College University of London, Egham, Surrey, TW20 O EX UK  

With emphasis on enthalpies of formation, the reliability of recent all-valence-electron MNDO SCF-MO calculations with complete geometry optimisation have been assessed by comparison of computed and experimental values for selected halogen containing compounds.


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  • Asian J. Chem. /
  •  1989 /
  •  1(4) /
  •  pp 313-317