Methanol and Water Cluster Ab-Initio Structure Determination
Chemistry and Biochemistry
A theoretical investigation into the geometry and properties
of small water (H2O)n (n=1-5) and methanol (CH3OH)m
(m=1-2) clusters is presented in this paper. Basis set effects
were also investigated. Most of the variability in the results
between basis sets occurred when the core functions were
split. Although the structures of the clusters were qualitatively
correct, basis set superposition error needs to be corrected
before more quantitative results are available.
Maxwell M, Combs LL. 2005. Methanol and water cluster ab-initio structure determination. Journal of Undergraduate Chemistry Research 4(3):113-5.