Electronic excitations of polyalanine; test of the independent chromophore approximation

Literature Information

Publication Date 2001-06-25
DOI 10.1039/B101083M
Impact Factor 3.676
Authors

Sanford A. Asher


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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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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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