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Theoretical study of water clusters. I. Pentamer

✍ Scribed by Luke A. Burke; James O. Jensen; Janet L. Jensen; P.N. Krishnan

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
337 KB
Volume
206
Category
Article
ISSN
0009-2614

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✦ Synopsis

Five structures of the (H*O) 5 arc examined. The ring structure of ( H20)) is compared with four trigonal bipyramid structures. Calculations were carried out with a Hartree-Fock wavefunction using 3-2 IG, 6-3 11 G*, and 6-3 11 G" basis sets. SCF force constants were calculated with the larger basis sets and the information used to generate thermodynamic data. The enthalpies and entropies of the five structures are presented and compared.

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