Abstract
Structures of (H2O)20 (W20), H+ (H2O)20 and H+ (H2O)21 (HW21) clusters were determined by applying the Zerner's intermediate neglect of differential overlap self-consistent field unrestricted Hartree-Fock (ZINDO SCF UHF) method after appropriate parametrization and yield a dodecahedral arrangement (distorted) of twenty oxygen atoms in each case. In HW21 cluster a water molecule is enclosed within the cavity of a HW20 cage structure with a stabilization energy (SE) of around 302 kcal/mol (relative to separated constituent molecules) and the most stable W20 and HW20 clusters have SE values of around 182 and 293 kcal/mol. Our results compare quite well with reported experimental observation on these clusters.
Original language | English (US) |
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Pages (from-to) | 443-450 |
Number of pages | 8 |
Journal | Chemical Physics Letters |
Volume | 217 |
Issue number | 4 |
DOIs | |
State | Published - Jan 21 1994 |
All Science Journal Classification (ASJC) codes
- General Physics and Astronomy
- Physical and Theoretical Chemistry