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Determination of eigenvectors in DNA polymer spectroscopy by isotopic substitution
Author(s) -
Van Zandt L. L.,
Saxena V. K.
Publication year - 1990
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.360300110
Subject(s) - chemistry , eigenvalues and eigenvectors , substitution (logic) , force constant , simple (philosophy) , spectral line , constant (computer programming) , component (thermodynamics) , computational chemistry , molecule , thermodynamics , organic chemistry , physics , quantum mechanics , philosophy , epistemology , computer science , programming language
A simple relationship between frequency shifts to be expected in molecular vibrational spectra upon isotopic substitution and component values of eigenvectors is displayed. Application of this expression to the problem of force constant refinement is discussed in terms of a refinement algorithm developed some years ago to overcome particular problems associated with large molecular systems. Calculations of expected isotopic shifts have been calculated and are tabulated here for experimental reference.