<p>The
present work is another contribution to a better understanding of the chemical
bond in C<sub>2</sub>. A density functional approach is employed, and the
obtained results (bond distance and bond dissociation energy) agrees very well
with the previously [2-4] valence bond results. The obtained results also
points to a bond order of four, reinforcing previously obtained data [3].
Furthermore, based on the calculated IR and Raman spectra, is proposed that C<sub>2</sub>
exhibits, at an electronic level, an asymmetry, and that such molecule has not,
in fact, a centre of inversion. </p>
In the present work, the reliability of the volume-based thermodynamics (VBT) methods in the calculation of lattice energies is investigated by applying the "traditional" Kapustinskii equation [8]
In the present work, are calculated the gas formation enthalpies (SE; It is shown that SE methods, besides their lower computational time consuming can, indeed, provide reliable gas phase formation enthalpy values for inorganic compounds containing heavy metals.
<p>The present work is dedicated to show that there
are relationships between the absolute chemical hardness (η) of monopropellants
and their specific impulse (I<sub>s</sub>). A total of sixteen monopropellants
have been modelled and the absolute hardness obtained by quantum chemical
calculations. The following equation was obtained: I<sub>s</sub> =
17.562 η + 125.551, providing specific impulse results in very good agreement
with reference values. </p>
<p> </p>
<p>The present work is dedicated to show that there
are relationships between the absolute chemical hardness (η) of monopropellants
and their specific impulse (I<sub>s</sub>). A total of sixteen monopropellants
have been modelled and the absolute hardness obtained by quantum chemical
calculations. The following equation was obtained: I<sub>s</sub> =
17.562 η + 125.551, providing specific impulse results in very good agreement
with reference values. </p>
<p> </p>
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