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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

citiraj


Sažetak

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.

Ključne riječi

Hrčak ID:

136895

URI

https://hrcak.srce.hr/136895

Posjeta: 295 *