Projektnummer

0059316

Zusammenfassung

It is proposed to develop an alternative deductive quantum molecular mechanics approach which directly reflects the chemical bonds by a thorough analysis of the local electronic structure, namely by the hybridization of the involved atomic orbitals, the bonding pattern, and the bond strain. Alternatively expressed, such general analysis yields an allotrope's total energy as an explicit function of its spatial structure (interatomic separations) and of the orientations and forms of the hybrid atomic orbitals (that is, the hybridization tetrahedra) residing on the carbon atoms. By doing ...