eprintid: 17786
rev_number: 23
userid: 1419
dir: disk0/00/01/77/86
datestamp: 2013-03-19 18:08:09
lastmod: 2021-06-12 23:55:26
status_changed: 2013-03-19 18:08:09
type: article
metadata_visibility: show
item_issues_count: 0
eprint_status: archive
creators_name: Goldmann, E
creators_name: Asher, SA
creators_name: Mukamel, S
creators_email: 
creators_email: asher@pitt.edu
creators_email: 
creators_id: 
creators_id: ASHER
creators_id: 
title: Electronic excitations of polyalanine; test of the independent chromophore approximation
ispublished: pub
divisions: sch_as_chemistry
full_text_status: public
abstract: Optical spectra of polyalanine in the W(nπ*) and NV1(ππ*) bands are calculated using the time-dependent Hartree-Fock technique and the INDO/S Hamiltonian. Examination of the transition density matrices shows that excitations in the NV1 band involve significant charge transfer between nearest and third-nearest neighbor amide groups. Our analysis suggests that the Frenkel exciton Hamiltonian cannot adequately describe the electronic excitations in the NV1 band.
date: 2001-01-01
date_type: published
publication: Physical Chemistry Chemical Physics
volume: 3
number: 14
pagerange: 2893 - 2903
refereed: TRUE
issn: 1463-9076
id_number: 10.1039/b101083m
citation:   Goldmann, E and Asher, SA and Mukamel, S  (2001) Electronic excitations of polyalanine; test of the independent chromophore approximation.  Physical Chemistry Chemical Physics, 3 (14).  2893 - 2903.  ISSN 1463-9076     
document_url: http://d-scholarship-dev.library.pitt.edu/17786/1/licence.txt