Atomisation energy

Suleimenov and Ha have used high-level G2 and CBS-Q ab initio methods to study the thermochemical properties of gaseous polysulfanes (H2S , =l-6) [4]. The enthalpy of formation were calculated from atomisation energies and from enthalpies of dehydrogenation reactions such as shown in Eq. (1) ... 

The enthalpies of the gaseous species M can now be calculated using the method of the atomisization energies [21-23] ... 

The determination of electronegativity values for the majority of the atoms, using eqs. (2.1 and 2.2), turned out to be difficult. Frequently the homonuclear dissociation energies Daa were not known and the Dab values had to be derived from atomisation energies, using the heats of formation of complex molecules. Several authors mastered these difficulties, 10], In particular the exhaustive treatment of Huggins[ll] deserves credit. 

As an example of the accuracy of the higher order corrections to Hartree-Fock solutions obtained by perturbation methods and by parametrised density functional methods. Table 3.1 looks at the binding energy (or minus the atomisation energy) for an oxygen molecule, calculated in a number of dif-... 

The atomisation energies of the gaseous species were recalculated from 0 to 298.15 K using the values of H° (T) - H° (0 K) given in Table 3 of the paper. Enthalpies of formation were calculated from the atomisation energies at 298.15 K and the selected data of Se(g) and the enthalpy of formation of Mn(g) in [82WAG/EVA], The results are given in Table A-107. 

Table A-107 Atomisation energies and enthalpies of formation derived from measurements in [78SMO/PAT].

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