TITLE

Ionization energies of anthracene, phenanthrene, and naphthacene

AUTHOR(S)
Zakrzewski, V. G.; Dolgounitcheva, O.; Ortiz, J. V.
PUB. DATE
November 1996
SOURCE
Journal of Chemical Physics;11/15/1996, Vol. 105 Issue 19, p8748
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Ab initio electron propagator calculations on the lowest vertical ionization energies of anthracene, phenanthrene, and naphthacene have been performed with the partial third order and outer valence Green’s function approximations. Agreement with photoelectron spectra is very close, enabling the clarification of previous assignments, some of which were contradictory. With the present approximations, Feynman–Dyson amplitudes are equivalent to canonical molecular orbitals. Plots of these one-electron functions aid in the interpretation of the spectra by revealing patterns of delocalization and locations of nodes. © 1996 American Institute of Physics.
ACCESSION #
7645335

 

Related Articles

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics