ct600064m_si_001.pdf (111.53 kB)
Accurate Treatment of Energetics and Geometry of Carbon and Hydrocarbon Compounds within Tight-Binding Model
journal contribution
posted on 2006-07-11, 00:00 authored by Alexander A. VoityukWe show that a simple noniterative tight-binding model can provide reliable estimates
of energetics and geometries of molecules with C−C and C−H bonds. The mean absolute
error in heats of formation, ∼4.6 kcal/mol, is essentially smaller than those found in previous
tight-binding schemes. The internal consistency of the calculated heats of formation enables
the reliable prediction of bond dissociation energies and isomerization enthalpies. The model
gives accurate molecular geometries of hydrocarbons; the mean absolute errors in bond lengths
and bond angles are 0.015 Å and 1.4°, respectively. The calculated vibration frequencies agree
reasonably well with experimental values. The method has proven to be transferable to complex
carbon and hydrocarbon systems. The good performance of the model and its computational
efficiency make it promising for simulations of carbon and hydrocarbon systems.