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Efficient calculation of the intramolecular contribution to orientational autocorrelation functions using dynamic rotational isomeric state theory
Author(s) -
İvet Bahar,
Wayne L. Mattice
Publication year - 1990
Publication title -
macromolecules
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.994
H-Index - 313
eISSN - 1520-5835
pISSN - 0024-9297
DOI - 10.1021/ma00212a022
Subject(s) - autocorrelation , computer science , citation , intramolecular force , icon , social media , altmetrics , information retrieval , data science , physics , world wide web , mathematics , statistics , quantum mechanics , programming language
A matrix formulation of the time-dependent transition partition function is combined,with a generator matrix formalism,to permit rapid and accurate calculation of the first and second orientation autocorrelation functions, (m(O).m(r)) and ((3/2)(m(O).m(~))~ - 1/2), for a chain molecule. Here m is a unit vector rigidly attached to a bond in the chain, and 0 and T denote this vector at times 0 and T. The time-dependent a priori probabilities of the type p*(x;x~), which denotes the probability that a bond i in state x at time 0 is still in state x at time T, reduce correctly to those obtained from conventional equilib- rium rotational isomeric state theory at zero and infinite times. 2719

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