An excess electron bound to urea oligomers. II. Chains and ribbons

Citation
P. Skurski et J. Simons, An excess electron bound to urea oligomers. II. Chains and ribbons, J CHEM PHYS, 115(23), 2001, pp. 10731-10737
Citations number
31
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
115
Issue
23
Year of publication
2001
Pages
10731 - 10737
Database
ISI
SICI code
0021-9606(200112)115:23<10731:AEEBTU>2.0.ZU;2-2
Abstract
The possibility of electron binding to chain- and ribbon-like urea oligomer s was studied at the second-order Moller-Plesset perturbation theory level as well as at the coupled cluster level with single, double, and noniterati ve triple excitations. It was found that all the chains form stable dipole- bound anions whose electron binding energies grow rapidly with chain length , while ribbon-type oligomers bind an excess electron only when they contai n an odd number of urea monomer units. Moreover, the chain oligomers suppor t bound excited anionic states of Sigma and Pi symmetry. (C) 2001 American Institute of Physics.