Croatica Chemica Acta, Vol. 69 No. 3, 1996.
Original scientific paper
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
Abstract
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.
Keywords
Hrčak ID:
177122
URI
Publication date:
1.11.1996.
Visits: 936 *