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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:
CreatorsEmailPitt UsernameORCID
Goldmann, E
Asher, SAasher@pitt.eduASHER
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: 02 Feb 2019 16:55
URI: http://d-scholarship.pitt.edu/id/eprint/17786

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