Modeling of Magic Water Clusters ( H 20 ) 20 and ( H 20 ) 21 H + with the PM 3 Quantum - Mechanical Method
نویسنده
چکیده
The PM3 quantum-mechanical method is able to model the magic water clusters (H20),, and (H20)&+. Results indicate that the H30+ ion is tightly bound within the (H20),, cluster by multiple hydrogen bonds, causing deformation to the symmetric (HzO),, pentagonal dodecahedron structure. The structures, energetics, and hydrogen bond patterns of six local minima (H20)21H+ clusters are presented.
منابع مشابه
An ab initio study of the „ H 2 O ... 20 H + and „ H 2 O ... 21 H + water clusters
The study of the minimum Born–Oppenheimer structures of the protonated water clusters, H2O nH, is performed for n=20 and 21. The structures belonging to four basic morphologies are optimized at the Hartree–Fock, second-order many-body perturbation theory and coupled cluster level, with the 6–31G, 6-31G , and 6-311G basis sets, using the parallel ACES III program. The lowest energy structure for...
متن کاملNonrigid Group Theory of Water Clusters ( Cyclic Forms): (H2O)i for 2<=i<=6
The character table of the fully nonrigid water cluster (cyclic forms), (H_{2}O){_i}, with C{_ih} symmetry derived for the first time, for 2<=i <=6. The group of all feasible permutations is the wreath product of groups S{_i}[S{_2}] which consists of i!2i operations for i = 2, ..., 6 divided into ( w.r.t) 5, 10, 20, 36, 65 conjugacy classes and 5, 10, 20, 36, 65 irreducible representations resp...
متن کاملGeometry of the magic number H + ( H 2 O ) 21 water cluster by proxy † Mauritz
Abundance mass spectra, obtained upon carefully electrospraying solutions of tert-butanol (TB) in water into a mass spectrometer, display a systematic series of peaks due to mixed H(TB)m(H2O)n clusters. Clusters with m + n = 21 have higher abundance (magic number peaks) than their neighbours when m r 9, while for m 4 9 they have lower abundance. This indicates that the mixed TB–H2O clusters ret...
متن کاملActivation energies for evaporation from protonated and deprotonated water clusters from mass spectra.
Experimental mass abundance spectra are used to extract evaporative activation energies (dissociation energies) for protonated water clusters, (H(2)O)(N)H(+), and deprotonated water clusters, (H(2)O)(N)OH(-), in the size range up to hundred molecules. The inversion is achieved by application of the shell correction method adapted from nuclear physics to the abundance spectra. The well known abu...
متن کاملMixed cycle-E-super magic decomposition of complete bipartite graphs
An H-magic labeling in a H-decomposable graph G is a bijection f : V (G) ∪ E(G) → {1, 2, ..., p + q} such that for every copy H in the decomposition, ΣνεV(H) f(v) + ΣeεE(H) f(e) is constant. f is said to be H-E-super magic if f(E(G)) = {1, 2, · · · , q}. A family of subgraphs H1,H2, · · · ,Hh of G is a mixed cycle-decomposition of G if every subgraph Hi is isomorphic to some cycle Ck, for k ≥ ...
متن کامل