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The method presented in paper I of the series is tested in the case of highly delocalized π systems where convergence should be difficult.Forπ alternant hydrocarbons with regular geometries the… (More)
The classical concept of molecular structure (namely, a set of atoms with a well-defined geometrical arrangement in space) originated well before the advent of quantum theory, and, contrary to… (More)
A method is proposed to go beyond the SCF result in the calculation of the ground state energies without any variational procedure. One chooses a set of reasonable bonding and antibonding orbitals… (More)
The purpose of this paper is to review what it is possible nowadays to say about space-time behaviour of electrons in atoms and molecules.
The central dilemma encountered during all these seminars is due to the difficulty of making compatible the language of the chemist and the mathematical models of quantum mechanics.
Abstract Perturbation theory in conjunction with the use of fully localized bond orbitals provides a precise and fast method for calculating electronic energy of molecules. This is illustrated in the… (More)