Abstract
The relative stabilities of five isomeric complexes of 4-hydroxypyridine with water have been computed. Description of the isomers is based on ab initio SCF calculation, with energetics corrected by the second-order perturbation treatment. The relative stabilities are evaluated in terms of partition functions constructed from the calculated dimeric parameters. A possibility of relative stability interchange is pointed out in the higher temperature region. However, the overall heat capacity of the system can be enhanced by the isomeric interplay by 7%, at most.
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