Electronic excitations of polyalanine; test of the independent chromophore approximation

被引：10

作者：

Goldmann, E ^{[1
]}

Asher, SA

Mukamel, S

机构：

[1] Univ Rochester, Dept Chem, Rochester, NY 14627 USA

[2] Univ Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2001年 / 3卷 / 14期

关键词：

D O I：

10.1039/b101083m

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Optical spectra of polyalanine in the W(n pi*) and NV1(pi pi*) 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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页码：2893 / 2903

页数：11

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