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|Title: ||WHY COMPUTED ENTROPIES OF QUASI-LINEAR SPECIES ARE SOMETIMES RANDOM|
|Authors: ||SLANINA, Z|
|Issue Date: ||1993|
|Publisher: ||ELSEVIER SCIENCE BV|
|Citation: ||THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 99(1). p. 83-87|
|Abstract: ||Using the example of a GAUSSIAN 90 computation of the linear BBNB molecule in its singlet state, it is shown that the calculated entropy value can be considerably different from that deduced from seemingly equivalent computations performed on a quasi-linear species. This problem is interpreted in terms of the limiting behaviour of the conventional rotational partition function of a polyatomic molecule. The problems originate from a routine application of quantum-chemical programs to such linear cases. The results are shown to be important for linear systems optimized (owing to, for example, better convergence properties) as quasi-linear systems. The finding explains why some published computed entropies of essentially linear species cannot be reproduced.|
|Notes: ||UNIV ARIZONA,DEPT CHEM,TUCSON,AZ 85721.SLANINA, Z, LIMBURGS UNIV CENTRUM,DEPT SBG,UNIV CAMPUS,GEBOUW D,B-3590 DIEPENBEEK,BELGIUM.|
|ISI #: ||A1993KU09200010|
|Type: ||Journal Contribution|
|Appears in Collections: ||Center of Molecular and Materials Modelling|
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