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Entropy-driven structures of the water octamer

✍ Scribed by Jongseob Kim; Byung Jin Mhin; Sang Joo Lee; Kwang S. Kim

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
385 KB
Volume
219
Category
Article
ISSN
0009-2614

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✦ Synopsis

Ab initio Hartree-Fock and Moller-Plesset second-order perturbation calculations have been performed on several structures of the water octamer which are expected to be in low-lying energy states. The ab initio results calculated with double zeta plus polarization basis sets predict that the global minimum energy octamer has a cubical structure with Da4 symmetry at 0 K, while the cubical structure with S, symmetry is more stable than the Dad structure above = 40 K. However, above = 230 K, the cyclic octamers with Ss and S4 symmetries are more stable than the cubical species because of the entropy effect.

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