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Multiconfigurational character of the ground states of polycyclic aromatic hydrocarbons. A systematic study

✍ Scribed by Torres, Ana E.; Guadarrama, Patricia; Fomine, Serguei

Book ID
125350995
Publisher
Springer-Verlag
Year
2014
Tongue
English
Weight
242 KB
Volume
20
Category
Article
ISSN
1610-2940

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## Abstract The distinct molecular regions of a set of 28 polycyclic aromatic hydrocarbons (PAHs) showing varying degrees of carcinogenic activity (CA) have been analyzed on the basis of their calculated molecular electrostatic potential (MESP) at B3LYP/6‐31+G(d,p) level of theory. The MESP, being