Electronic excitations of polyalanine; test of the independent chromophore approximation

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

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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.

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Details

Item Type:	Article
Status:	Published
Creators/Authors:	Creators Email Pitt Username ORCID Goldmann, E Asher, SA asher@pitt.edu ASHER Mukamel, S
Date:	1 January 2001
Date Type:	Publication
Journal or Publication Title:	Physical Chemistry Chemical Physics
Volume:	3
Number:	14
Page Range:	2893 - 2903
DOI or Unique Handle:	10.1039/b101083m
Schools and Programs:	Dietrich School of Arts and Sciences > Chemistry
Refereed:	Yes
ISSN:	1463-9076
Date Deposited:	19 Mar 2013 18:08
Last Modified:	12 Jun 2021 23:55
URI:	http://d-scholarship-dev.library.pitt.edu/id/eprint/17786

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