Singly Occupied MOs in Mono- and Diradical Conjugated Hydrocarbons: Comparison between Variational Single-Reference, π-Fully Correlated and Hückel Descriptions
Suaud, Nicolas, Ruamps, Renaud, Malrieu, Jean-Paul, Guihéry, NathalieLangue:
english
Journal:
The Journal of Physical Chemistry A
DOI:
10.1021/jp4120892
Date:
March, 2014
Fichier:
PDF, 1.17 MB
english, 2014