Rearrangements and Tunneling Splittings in Small Water Clusters

Recent far-infrared vibration-rotation tunneling (FIR-VRT) experiments pose new challenges to theory because the interpretation and prediction of such spectra requires a detailed understanding of the potential energy surface (PES) away from minima. In particular we need a global description of the PES in terms of a complete reaction graph. Hence all the transition states and associated mechanisms which might give rise to observable tunneling splittings must be characterized. It may be possible to guess the detailed permutations of atoms from the transition state alone, but experience suggests this is unwise. In this contribution a brief overview of the issues involved in treating the large amplitude motions of such systems will be given, with references to more detailed discussions and some specific examples. In particular we will consider the effective molecular symmetry group, the classification of rearrangement mechanisms, the location of minima and transition states and the calculation of reaction pathways. The application of these theories to small water clusters ranging from water dimer to water hexamer will then be considered. More details can be found in recent reviews.Comment: 15 pages, 5 figures. This paper was prepared in August 1997 for the proceedings volume of the NATO-ASI meeting on "Recent Theoretical and Experimental Advances in Hydrogen Bonded Clusters" edited by Sotiris Xantheas, which has so far not appeare

Embeddings of Sz(32) in E_8(5)

We show that the Suzuki group Sz(32) is a subgroup of E_8(5), and so is its automorphism group. Both are unique up to conjugacy in E_8(F) for any field F of characteristic 5, and the automorphism group Sz(32):5 is maximal in E_8(5)

Classification of Imprimitive Irreducible Finite Sugroups of O(7)

This work gives a classification of imprimitive irreducible finite subgroups of the orthogonal group O(7) plus the number of conjugate classes for each group

Lie algebras generated by extremal elements

We study Lie algebras generated by extremal elements (i.e., elements spanning inner ideals of L) over a field of characteristic distinct from 2. We prove that any Lie algebra generated by a finite number of extremal elements is finite dimensional. The minimal number of extremal generators for the Lie algebras of type An, Bn (n>2), Cn (n>1), Dn (n>3), En (n=6,7,8), F4 and G2 are shown to be n+1, n+1, 2n, n, 5, 5, and 4 in the respective cases. These results are related to group theoretic ones for the corresponding Chevalley groups.Comment: 28 page

Tangle and Brauer Diagram Algebras of Type Dn

A generalization of the Kauffman tangle algebra is given for Coxeter type Dn. The tangles involve a pole or order 2. The algebra is shown to be isomorphic to the Birman-Murakami-Wenzl algebra of the same type. This result extends the isomorphism between the two algebras in the classical case, which in our set-up, occurs when the Coxeter type is of type A with index n-1. The proof involves a diagrammatic version of the Brauer algebra of type Dn in which the Temperley-Lieb algebra of type Dn is a subalgebra.Comment: 33 page