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Quantum‐mechanical theory of CD for infinite helical polymers
Author(s) -
Pamuk H. Onder,
Dougherty Anne M.,
Johnson W. Curtis
Publication year - 1985
Publication title -
biopolymers
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.556
H-Index - 125
eISSN - 1097-0282
pISSN - 0006-3525
DOI - 10.1002/bip.360240718
Subject(s) - symmetry (geometry) , chemistry , quantum , boundary value problem , dipole , monomer , helix (gastropod) , polymer , classical mechanics , physics , geometry , quantum mechanics , mathematics , ecology , organic chemistry , snail , biology
Quantum‐mechanical equations are derived that are particularly well suited to actual computations of the CD for helical polymers. They make use of cyclic boundary conditions and helical symmetry, so that only two matrices with a size equal to the number of transitions considered need be diagonalized. The final equations are expressed directly in terms of monomer properties and helical parameters to invite the same input as earlier calculations, and are given as a rotational strength times a shape function for ease of comparison with the earlier work. The shape of the helix term is expressed as a derivative with respect to ω and depends on the distance between monomers along the helix axis. Other terms involving two electric transition dipoles depend on the distance from the helix axis to the transition center. These equations are directly comparable to the classical equations derived for cyclic boundary conditions and helical symmetry. We present an outline of the derivation and enough intermediate steps to clarify how the equations arise.