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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3784

Title: WHY COMPUTED ENTROPIES OF QUASI-LINEAR SPECIES ARE SOMETIMES RANDOM
Authors: SLANINA, Z
MARTIN, Jan
FRANCOIS, Jean-Pierre
ADAMOWICZ, L
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.
URI: http://hdl.handle.net/1942/3784
ISI #: A1993KU09200010
ISSN: 0166-1280
Type: Journal Contribution
Appears in Collections: Center of Molecular and Materials Modelling

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