EXCITED-STATES IN POLYENE RADICAL CATIONS - AN AB-INITIO THEORETICAL-STUDY

Citation
Mp. Fulscher et al., EXCITED-STATES IN POLYENE RADICAL CATIONS - AN AB-INITIO THEORETICAL-STUDY, Chemical physics letters, 236(1-2), 1995, pp. 167-176
Citations number
35
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
ISSN journal
00092614
Volume
236
Issue
1-2
Year of publication
1995
Pages
167 - 176
Database
ISI
SICI code
0009-2614(1995)236:1-2<167:EIPRC->2.0.ZU;2-E
Abstract
The lowest pi- and sigma-doublet excited states of butadiene, hexatrie ne and octatetraene radical cation are studied using multiconfiguratio nal second-order perturbation theory. The calculated excitation energi es are found to be within less-than-or-equal-to 0.2 eV of the experime ntal energies. Our results allow us to interpret the different feature s observed in photoelectron spectra which are measured at the ground s tate geometry of the neutral molecules as compared to the electronic a bsorption spectra which are taken at the ground state geometry of the cations.