THE NATURE OF THE CHEMICAL BOND ACCORDING TO A RIGOROUS ANALYSIS OF THE MOLECULAR ENERGY
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Date
1959
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Ohio State University
Abstract
Since expansions in terms of atomic orbitals have been found to be effective means for constructing molecular wavefunctions, they are expected to have physical significance, and it is desirable to extract from them interpretations of molecules atoms and bonds. An interpretation is proposed which fulfills the following requirements: it contains no approximations; it is independent of the particular procedure used for expressing many-electron wavefunctions and therefore applicable to exact and approximate solutions; it is based on molecular energies rather than on electronic distributions. It has been shown that the energy of a molecule can be rigorously partitioned into the sum of the following fragments: (1) The valence state energies of all atoms; (2) The energies for the """"shielded repulsions"""" between all atoms, each in its valence state; (3) The energy of electron sharing; (4) The overlap interaction energies in all bonds; (5) The charge displacement effects: charge-transfer energies and ionic attraction energies; (6) The bond repulsion energies. The derivation is based on the density-matrix formalism. Numerical values are given for approximate wavefunctions of some small molecules.
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Author Institution: Department of Chemistry, Iowa State College