ENTROPY-DRIVEN STRUCTURES OF THE WATER OCTAMER
SCIE
SCOPUS
- Title
- ENTROPY-DRIVEN STRUCTURES OF THE WATER OCTAMER
- Authors
- KIM, JS; KIM, KS; LEE, SJ; MHIN, BJ
- Date Issued
- 1994-03-11
- Publisher
- ELSEVIER SCIENCE BV
- Abstract
- 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 D2d symmetry at 0 K, while the cubical structure with S4 symmetry is more stable than the D2d Structure above almost-equal-to 40 K. However, above almost-equal-to 230 K, the cyclic octamers with S8 and S4 Symmetries are more stable than the cubical species because of the entropy effect.
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/21987
- DOI
- 10.1016/0009-2614(94)87052-7
- ISSN
- 0009-2614
- Article Type
- Article
- Citation
- CHEMICAL PHYSICS LETTERS, vol. 219, no. 3-4, page. 243 - 246, 1994-03-11
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