CEPA calculations of potential energy surfaces for open-shell systems.: IV. Photodissociation of H2O in the A1B1 state

A three-dimensional potential energy surface for the photodissociation of H₂O in its lowest excited singlet state $\text{A}$¹B₁ in C_2v or $\text{A}$¹A″ in C₃ symmetry, respectively, has been calculated with quantum-chemical ab initio methods including electron correlation. The main features of the surface are discussed and qualitative explanations are given for the experimentally observed vibrational and rotational excitations of the product OH(²Π) radicals. The surface will be used in subsequent investigations of the dynamics of the H₂O photodissociation process.     

Bemerkung zu einem satz von W. Rupp

A theorem of W.RUPP [4] on integration of correspondences (set-valued functions) is slightly generalized and a new short proof is given by means of a measurability concept for correspondences which was introduced by H.RICHTER [3].     

Alkalimetall-i minoborate,ein neuartiger typ von bor-atkomplexen

Complexes have been obtained by the reaction of iron atoms with butadiene or styrene at - 196°C followed by treatment with ligands such as CO or (MeO)₃P.     

Combinatorial quantization of the Hamiltonian Chern-Simons theory I

Motivated by a recent paper of Fock and Rosly [6] we describe a mathematically precise quantization of the Hamiltonian Chern-Simons theory. We introduce the Chern-Simons theory on the lattice which is expected to reproduce the results of the continuous theory exactly. The lattice model enjoys the symmetry with respect to a quantum gauge group. Using this fact we construct the algebra of observables of the Hamiltonian Chern-Simons theory equipped with a *- operation and a positive inner product.Supported by Swedish Natural Science Research Council (NFR) under the contract F-FU 06821-304 and by the Federal Ministry of Science and Research, AustriaPart of project P8916-PHY of the Fonds zur Förderung der wissenschaftlichen Forschung in ÖsterreichSupported in part by DOE Grant No DE-FG02-88ER25065;     

Combinatorial quantization of the Hamiltonian Chern-Simons theory II

This paper further develops the combinatorial approach to quantization of the Hamiltonian Chern Simons theory advertised in [1]. Using the theory of quantum Wilson lines, we show how the Verlinde algebra appears within the context of quantum group gauge theory. This allows to discuss flatness of quantum connections so that we can give a mathematically rigorous definition of the algebra of observablesA _CS of the Chern Simons model. It is a *-algebra of functions on the quantum moduli space of flat connections and comes equipped with a positive functional (integration). We prove that this data does not depend on the particular choices which have been made in the construction. Following ideas of Fock and Rosly [2], the algebraA _CS provides a deformation quantization of the algebra of functions on the moduli space along the natural Poisson bracket induced by the Chern Simons action. We evaluate a volume of the quantized moduli space and prove that it coincides with the Verlinde number. This answer is also interpreted as a partition partition function of the lattice Yang-Mills theory corresponding to a quantum gauge group.Supported by Swedish Natural Science Research Council (NFR) under the contract F-FU 06821304 and by the Federal Ministry of Science and Research, Austria.Part of project P8916-PHY of the Fonds zur Förderung der wissenschaftlichen Forschung in ÖsterreichSupported in part by DOE Grant No DE-FG02-88ER25065     

Synthesis and properties of 4,6-Di-t-Butyl-Cyclopenta-1,2-Dithiole and its 3-aza-derivative

2,4-Di-t-butyl-cyclopentadiene-1-carbaldehyde ($\text{3}$) and 2,4-di-t-butyl-cyclopentadienone oxime ($\text{7}$) are easily converted into the title compounds $\text{6}$ and $\text{10}$, respectively. The spectroscopic and chemical properties of the new heterocyclic 10π-electron systems are described.