AUTOMATIC COMPUTATION OF THE ELECTRONIC WAVE FUNCTIONS OF $MOLECULES^{*}$
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Date
1955
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Ohio State University
Abstract
A programme for the automatic computation of electronic wave functions of molecules using molecular integrals as the external data has been constructed for an electronic computer. Using this programme a number of wave functions of the ground, ionic, and excited states of $N_{2}$ have been calculated at various internuclear distances. Transition probabilities, ionisation potentials, molecular orbitals and energy values which have been calculated, and a number of other properties of the ground, ionic and excited states of $N_{2}$ are discussed.
Description
Author Institution: Department of Physics, University of Western Ontario