The Photochemistry of 1,3-Butadiene Rationalized by Means of Theoretical Resonance Structures and Their Weights

A complete active‐space self‐consistent‐field wave function for the π‐electron part of s‐trans‐1,3‐butadiene has been expanded into a set of localized bonding schemes and their weights. These bonding schemes are close to the resonance structures used in organic chemistry. The expansion technique has...

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Veröffentlicht in:	Chemistry : a European journal 2000-03, Vol.6 (6), p.959-970
Hauptverfasser:	Bachler, Vinzenz, Schaffner, Kurt
Format:	Artikel
Sprache:	eng
Schlagworte:	ab initio calculations butadiene photochemistry valence bond
Online-Zugang:	Volltext
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