Abstract
A semi-empirical valence bond (VB) method, called VBDFT(s), is described and applied to C n H n+2 conjugated hydrocarbons. The method is a Hückel-type VB scheme with energies scaled to density functional theory energies based on a single parameter; the matrix element λ due to spin transposition between bonded atoms. Total energies, excitation energies, resonance and π-bond energies are presented for the various species. The insight that can be derived from the corresponding wavefunctions is discussed.
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