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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

Puni tekst: engleski pdf 27.311 Kb

str. 55-66

preuzimanja: 156



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.

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