Croatica Chemica Acta, Vol. 67 No. 1, 1994.
Original scientific paper
From the Wave Function to Structural Formula
Robert Ponec
; Institute of Chemical Process Fundamentals, Academy of Sciences of the Czech Republic, Prague 6, Suchdol 2, Czech Republic
Abstract
The recently proposed pairon population analysis based on geminal expansion of pair densities is applied to the investigation of the molecular structure of several simple molecules. It has been shown that the values of pairon populations straightforwardly reproduce the classical structural formula and, thus provide a new and surprisingly simple means of extracting structural information form the wave function.
Keywords
Hrčak ID:
136895
URI
Publication date:
2.7.1994.
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