Abstract
Ab initio calculations including electron correlation are still extremely costly, except for the smallest atoms and molecules. Therefore, our purpose in the present study is to employ a bond-order correlation approach to obtain, via equilibrium molecular energies, molecular dissociation energies and heats of formation for some 20 molecules containing C, H, and O atoms, with a maximum number of electrons of around 40. Finally, it is important in the proposed procedure to include electron correlation effects in the basis set choice when determining thermodynamic properties. With the optimum choice of basis set, the average percentage error for some 20 molecules is approximately 20% for heats of formation. For molecular dissociation energies the average error is much smaller: ∼0.4%.
Acknowledgements
NHM wishes to thank Professor V. E. Kravtsov for making possible his stay at ICTP during 2005, where his contribution to this study was brought to fruition.