Photoelectron spectra of polycyclic aromatic hydrocarbons
- 1 January 1972
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Faraday Discussions of the Chemical Society
- Vol. 54, 116-126
- https://doi.org/10.1039/dc9725400116
Abstract
The high-resolution He(I) PE spectra of anthracene, phenanthrene, pentacene, perylene, chrysene, 1,2-benzanthracene, 1,2-benzpyrene, benzo[g, h, i]perylene and ovalene are presented and their essential features briefly discussed on the basis of HMO, Pariser–Parr–Pople, extended Hückel and MINDO/2 calculations. With the exception of a few closely spaced orbitals in the larger hydrocarbons, the four theoretical treatments yield the same π level ordering, thus allowing a tentative assignment of 56 observed ionization potentials in the 6–11 eV region to computed π levels. Increasing the size of the hydrocarbon shifts the onset of the σ bands only slowly to lower ionization potentials.Keywords
This publication has 0 references indexed in Scilit: