Izvorni znanstveni članak

On the Definitions of Bond Index and Valence for Correlated Wave Functions

Robert Ponec ; Institute of Chemical Process Fundamentals, Academy of Sciences of the Czech Republic, Prague 6, Suchdol 2, 165 02, Czech Republic
Filip Uhlik ; Institute of Chemical Process Fundamentals, Academy of Sciences of the Czech Republic, Prague 6, Suchdol 2, 165 02, Czech Republic
David L. Cooper ; Department of Chemistry, University of Liverpool, po. Box 147, Liverpool L69 3BX, UK
Karl Jug ; Theoretische Chemie, Universitat Hannover, Am Kleinen Felde 30, Hannover, D 3000, Germany

Sažetak

Definitions of bond index and valence for correlated wave functions
are discussed. The utility of renormalizing Wiberg bond indices is
investigated for a series of simple molecules at the spin-coupled
level of theory.

Ključne riječi

Hrčak ID:

177122

URI

https://hrcak.srce.hr/177122

Datum izdavanja:

1.11.1996.

Posjeta: 1.258 *